UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(azepan-1-yl)pyrimidine-4-carbaldehyde 2-(azepan-1-yl)pyrimidine-4-carb…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 7.79 -12.28 0 4 0 46 205.261 2 ↓

Analogs

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Popular Name: [2-(azepan-1-yl)pyrimidin-4-yl]methanamine [2-(azepan-1-yl)pyrimidin-4-yl]m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 6.05 -45.91 3 4 1 57 207.301 2 ↓
Mid Mid (pH 6-8) 1.81 5.65 -6.48 2 4 0 55 206.293 2 ↓

Analogs

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Popular Name: 1-[2-(azepan-1-yl)pyrimidin-4-yl]-N-methyl-methanamine 1-[2-(azepan-1-yl)pyrimidin-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 7.92 -40.48 2 4 1 46 221.328 3 ↓
Mid Mid (pH 6-8) 2.18 6.48 -5.06 1 4 0 41 220.32 3 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)pyrimidin-4-yl]methyl]ethanamine N-[[2-(azepan-1-yl)pyrimidin-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 8.78 -39.54 2 4 1 46 235.355 4 ↓
Hi High (pH 8-9.5) 2.56 7.41 -4.84 1 4 0 41 234.347 4 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)pyrimidin-4-yl]methyl]propan-1-amine N-[[2-(azepan-1-yl)pyrimidin-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 9.53 -40.33 2 4 1 46 249.382 5 ↓
Hi High (pH 8-9.5) 3.06 8.18 -4.64 1 4 0 41 248.374 5 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)pyrimidin-4-yl]methyl]propan-2-amine N-[[2-(azepan-1-yl)pyrimidin-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.86 9.31 -38.12 2 4 1 46 249.382 4 ↓
Hi High (pH 8-9.5) 2.86 8.11 -4.56 1 4 0 41 248.374 4 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)pyrimidin-4-yl]methyl]-2-methyl-propan-2-amine N-[[2-(azepan-1-yl)pyrimidin-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 9.74 -35.9 2 4 1 46 263.409 4 ↓
Hi High (pH 8-9.5) 3.37 8.5 -4.45 1 4 0 41 262.401 4 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)pyrimidin-4-yl]methyl]-2-methyl-propan-1-amine N-[[2-(azepan-1-yl)pyrimidin-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.31 10.23 -40.39 2 4 1 46 263.409 5 ↓
Hi High (pH 8-9.5) 3.31 9.01 -4.51 1 4 0 41 262.401 5 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)pyrimidin-4-yl]methyl]-2-methoxy-ethanamine N-[[2-(azepan-1-yl)pyrimidin-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 7.92 -40.57 2 5 1 55 265.381 6 ↓
Mid Mid (pH 6-8) 2.17 6.57 -6.39 1 5 0 50 264.373 6 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)pyrimidine-4-carboxylic 2-(azepan-1-yl)pyrimidine-4-carb…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 8.63 -50.5 0 5 -1 69 220.252 2 ↓

Analogs

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Popular Name: [2-(azepan-1-yl)pyrimidin-4-yl]methanol [2-(azepan-1-yl)pyrimidin-4-yl]m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.96 5.5 -6.76 1 4 0 49 207.277 2 ↓

Analogs

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Popular Name: 1-[4-(chloromethyl)pyrimidin-2-yl]azepane 1-[4-(chloromethyl)pyrimidin-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 9.27 -5.98 0 3 0 29 225.723 2 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-6-methyl-pyrimidine-4-carbaldehyde 2-(azepan-1-yl)-6-methyl-pyrimid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 8.4 -12.15 0 4 0 46 219.288 2 ↓

Analogs

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Popular Name: 1-[2-(azepan-1-yl)-6-methyl-pyrimidin-4-yl]-N-methyl-methanamine 1-[2-(azepan-1-yl)-6-methyl-pyri…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 8.52 -40.57 2 4 1 46 235.355 3 ↓
Mid Mid (pH 6-8) 2.62 7.08 -6.22 1 4 0 41 234.347 3 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)-6-methyl-pyrimidin-4-yl]methyl]ethanamine N-[[2-(azepan-1-yl)-6-methyl-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.00 9.38 -39.62 2 4 1 46 249.382 4 ↓
Hi High (pH 8-9.5) 3.00 8.01 -5.11 1 4 0 41 248.374 4 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)-6-methyl-pyrimidin-4-yl]methyl]propan-1-amine N-[[2-(azepan-1-yl)-6-methyl-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.50 10.13 -40.43 2 4 1 46 263.409 5 ↓
Hi High (pH 8-9.5) 3.50 8.77 -4.93 1 4 0 41 262.401 5 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)-6-methyl-pyrimidin-4-yl]methyl]propan-2-amine N-[[2-(azepan-1-yl)-6-methyl-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 9.91 -37.57 2 4 1 46 263.409 4 ↓
Hi High (pH 8-9.5) 3.30 8.68 -5.96 1 4 0 41 262.401 4 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)-6-methyl-pyrimidin-4-yl]methyl]-2-methyl-propan-2-amine N-[[2-(azepan-1-yl)-6-methyl-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 10.33 -35.91 2 4 1 46 277.436 4 ↓
Hi High (pH 8-9.5) 3.81 9.1 -5.71 1 4 0 41 276.428 4 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)-6-methyl-pyrimidin-4-yl]methyl]-2-methyl-propan-1-amine N-[[2-(azepan-1-yl)-6-methyl-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.75 10.83 -40.16 2 4 1 46 277.436 5 ↓
Hi High (pH 8-9.5) 3.75 9.46 -5.69 1 4 0 41 276.428 5 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)-6-methyl-pyrimidin-4-yl]methyl]-2-methoxy-ethanamine N-[[2-(azepan-1-yl)-6-methyl-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 8.52 -40.58 2 5 1 55 279.408 6 ↓
Mid Mid (pH 6-8) 2.61 7.09 -8.3 1 5 0 50 278.4 6 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-6-methyl-pyrimidine-4-carboxylic 2-(azepan-1-yl)-6-methyl-pyrimid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.64 9.24 -51.35 0 5 -1 69 234.279 2 ↓
Lo Low (pH 4.5-6) 2.64 9.54 -43.29 1 5 0 70 235.287 2 ↓
Lo Low (pH 4.5-6) 2.64 9.55 -24.49 1 5 0 70 235.287 2 ↓

Analogs

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Popular Name: 1-[4-(chloromethyl)-6-methyl-pyrimidin-2-yl]azepane 1-[4-(chloromethyl)-6-methyl-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.64 9.87 -6.12 0 3 0 29 239.75 2 ↓

Analogs

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Popular Name: 2-[2-(azepan-1-yl)pyrimidin-4-yl]ethanamine 2-[2-(azepan-1-yl)pyrimidin-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 6.87 -47.23 3 4 1 57 221.328 3 ↓

Analogs

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Popular Name: (2S)-1-[2-(azepan-1-yl)pyrimidin-4-yl]propan-2-amine (2S)-1-[2-(azepan-1-yl)pyrimidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 8.26 -37.88 3 4 1 57 235.355 3 ↓

Analogs

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Popular Name: (2R)-1-[2-(azepan-1-yl)pyrimidin-4-yl]propan-2-amine (2R)-1-[2-(azepan-1-yl)pyrimidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 7.5 -40.76 3 4 1 57 235.355 3 ↓

Analogs

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Popular Name: (2S)-1-[2-(azepan-1-yl)pyrimidin-4-yl]butan-2-amine (2S)-1-[2-(azepan-1-yl)pyrimidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 9.07 -37.59 3 4 1 57 249.382 4 ↓

Analogs

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Popular Name: (2R)-1-[2-(azepan-1-yl)pyrimidin-4-yl]butan-2-amine (2R)-1-[2-(azepan-1-yl)pyrimidin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 8.31 -40.69 3 4 1 57 249.382 4 ↓

Analogs

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Popular Name: (2R)-1-[2-(azepan-1-yl)-6-methyl-pyrimidin-4-yl]propan-2-amine (2R)-1-[2-(azepan-1-yl)-6-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 8.1 -40.8 3 4 1 57 249.382 3 ↓

Analogs

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Popular Name: (2S)-1-[2-(azepan-1-yl)-6-methyl-pyrimidin-4-yl]propan-2-amine (2S)-1-[2-(azepan-1-yl)-6-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 8.85 -37.98 3 4 1 57 249.382 3 ↓

Analogs

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Popular Name: (2S)-1-[2-(azepan-1-yl)-6-methyl-pyrimidin-4-yl]butan-2-amine (2S)-1-[2-(azepan-1-yl)-6-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 9.67 -37.72 3 4 1 57 263.409 4 ↓

Analogs

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Popular Name: (2R)-1-[2-(azepan-1-yl)-6-methyl-pyrimidin-4-yl]butan-2-amine (2R)-1-[2-(azepan-1-yl)-6-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 8.91 -40.79 3 4 1 57 263.409 4 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-4,6-dimethyl-pyrimidine-5-carboxylic 2-(azepan-1-yl)-4,6-dimethyl-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 9.89 -47.79 0 5 -1 69 248.306 2 ↓
Lo Low (pH 4.5-6) 2.55 10.2 -34.81 1 5 0 70 249.314 2 ↓

Analogs

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Popular Name: 3-[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]propan-1-amine 3-[2-(azepan-1-yl)-4,6-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 8.63 -50.29 3 4 1 57 263.409 4 ↓
Lo Low (pH 4.5-6) 2.48 8.95 -89.22 4 4 2 58 264.417 4 ↓

Analogs

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Popular Name: 2-[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]ethanamine 2-[2-(azepan-1-yl)-4,6-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.96 7.84 -52.17 3 4 1 57 249.382 3 ↓

Analogs

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Popular Name: 3-[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]-N-methyl-propan-1-amine 3-[2-(azepan-1-yl)-4,6-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 10.51 -45.49 2 4 1 46 277.436 5 ↓
Lo Low (pH 4.5-6) 3.46 10.82 -85.08 3 4 2 47 278.444 5 ↓

Analogs

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Popular Name: 3-[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]-N-ethyl-propan-1-amine 3-[2-(azepan-1-yl)-4,6-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.48 11.32 -45.15 2 4 1 46 291.463 6 ↓
Lo Low (pH 4.5-6) 3.48 11.63 -85.46 3 4 2 47 292.471 6 ↓

Analogs

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Popular Name: 2-[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]-N-methyl-ethanamine 2-[2-(azepan-1-yl)-4,6-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 9.72 -47.04 2 4 1 46 263.409 4 ↓

Analogs

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Popular Name: 2-[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]-N-ethyl-ethanamine 2-[2-(azepan-1-yl)-4,6-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.96 10.54 -46.2 2 4 1 46 277.436 5 ↓

Analogs

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Popular Name: N-[2-[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]ethyl]propan-1-amine N-[2-[2-(azepan-1-yl)-4,6-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.47 11.29 -47.26 2 4 1 46 291.463 6 ↓

Analogs

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Popular Name: N-[2-[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]ethyl]propan-2-amine N-[2-[2-(azepan-1-yl)-4,6-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.61 11.1 -44.91 2 4 1 46 291.463 5 ↓

Analogs

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Popular Name: 1-[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]-N-methyl-methanamine 1-[2-(azepan-1-yl)-4,6-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.53 8.92 -43.46 2 4 1 46 249.382 3 ↓
Mid Mid (pH 6-8) 2.53 7.47 -5.72 1 4 0 41 248.374 3 ↓
Lo Low (pH 4.5-6) 2.53 9.23 -94.77 3 4 2 47 250.39 3 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]methyl]ethanamine N-[[2-(azepan-1-yl)-4,6-dimethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.91 9.81 -42.48 2 4 1 46 263.409 4 ↓
Hi High (pH 8-9.5) 2.91 8.4 -5.53 1 4 0 41 262.401 4 ↓
Lo Low (pH 4.5-6) 2.91 10.13 -94.79 3 4 2 47 264.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]methyl]propan-1-amine N-[[2-(azepan-1-yl)-4,6-dimethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.41 10.57 -43.26 2 4 1 46 277.436 5 ↓
Hi High (pH 8-9.5) 3.41 9.16 -5.41 1 4 0 41 276.428 5 ↓
Lo Low (pH 4.5-6) 3.41 10.88 -96.73 3 4 2 47 278.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]methyl]propan-2-amine N-[[2-(azepan-1-yl)-4,6-dimethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 10.29 -40.66 2 4 1 46 277.436 4 ↓
Hi High (pH 8-9.5) 3.21 9.11 -5.35 1 4 0 41 276.428 4 ↓
Lo Low (pH 4.5-6) 3.21 10.61 -93.78 3 4 2 47 278.444 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]methyl]-2-methyl-propan-2-amine N-[[2-(azepan-1-yl)-4,6-dimethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.72 10.69 -38.65 2 4 1 46 291.463 4 ↓
Hi High (pH 8-9.5) 3.72 9.49 -5.27 1 4 0 41 290.455 4 ↓
Lo Low (pH 4.5-6) 3.72 11 -92.02 3 4 2 47 292.471 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]methyl]-2-methyl-propan-1-amine N-[[2-(azepan-1-yl)-4,6-dimethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.65 11.23 -43.22 2 4 1 46 291.463 5 ↓
Hi High (pH 8-9.5) 3.65 9.85 -5.34 1 4 0 41 290.455 5 ↓
Lo Low (pH 4.5-6) 3.65 11.54 -97.56 3 4 2 47 292.471 5 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]methyl]-2-methoxy-ethanamine N-[[2-(azepan-1-yl)-4,6-dimethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 8.92 -42.92 2 5 1 55 293.435 6 ↓
Mid Mid (pH 6-8) 2.52 7.48 -7.43 1 5 0 50 292.427 6 ↓
Lo Low (pH 4.5-6) 2.52 9.23 -94.67 3 5 2 56 294.443 6 ↓

Analogs

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Popular Name: (2R)-2-[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]-N-methyl-propan-1-amine (2R)-2-[2-(azepan-1-yl)-4,6-dime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.26 10 -46.28 2 4 1 46 277.436 4 ↓

Analogs

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Popular Name: (2S)-2-[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]-N-methyl-propan-1-amine (2S)-2-[2-(azepan-1-yl)-4,6-dime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.26 9.97 -46.22 2 4 1 46 277.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-(azepan-1-yl)-4,6-dimethyl-pyrimidin-5-yl]-N-ethyl-propan-1-amine (2S)-2-[2-(azepan-1-yl)-4,6-dime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 10.84 -45.24 2 4 1 46 291.463 5 ↓

Parameters Provided:

ring.id = 154678
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 154678 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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