In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
July 9th, 2008 | 19 | Yes |
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) | 1.45 | 5.72 | -17.28 | 1 | 5 | 0 | 66 | 277.349 | 3 | ↓ |
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) | 1.45 | 5.73 | -17.3 | 1 | 5 | 0 | 66 | 277.349 | 3 | ↓ |
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) | 1.45 | 5.77 | -16.58 | 1 | 5 | 0 | 66 | 277.349 | 3 | ↓ |
Popular Name: (3R)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]piperidine-3-carboxamide (3R)-N-methyl-N-[(4-oxo-3H-thien…
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) | 0.18 | 4.2 | -54.95 | 3 | 6 | 1 | 83 | 307.399 | 3 | ↓ |
Hi High (pH 8-9.5) | 0.64 | 1.42 | -76.48 | 2 | 6 | 0 | 86 | 306.391 | 3 | ↓ |
Popular Name: (3S)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]piperidine-3-carboxamide (3S)-N-methyl-N-[(4-oxo-3H-thien…
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) | 0.18 | 4.14 | -53.71 | 3 | 6 | 1 | 83 | 307.399 | 3 | ↓ |
Hi High (pH 8-9.5) | 0.64 | 1.36 | -72.56 | 2 | 6 | 0 | 86 | 306.391 | 3 | ↓ |
Popular Name: (2S,3R)-2-amino-N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pentanamide (2S,3R)-2-amino-N,3-dimethyl-N-[…
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) | 0.46 | 3.5 | -54.36 | 4 | 6 | 1 | 94 | 309.415 | 5 | ↓ |
Hi High (pH 8-9.5) | 0.92 | 0.72 | -65.69 | 3 | 6 | 0 | 97 | 308.407 | 5 | ↓ |
Hi High (pH 8-9.5) | 0.92 | 0.41 | -60.89 | 2 | 6 | -1 | 95 | 307.399 | 5 | ↓ |
Popular Name: (2S,3S)-2-amino-N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pentanamide (2S,3S)-2-amino-N,3-dimethyl-N-[…
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) | 0.46 | 3.65 | -55.43 | 4 | 6 | 1 | 94 | 309.415 | 5 | ↓ |
Hi High (pH 8-9.5) | 0.92 | 0.87 | -67 | 3 | 6 | 0 | 97 | 308.407 | 5 | ↓ |
Hi High (pH 8-9.5) | 0.92 | 0.54 | -61.65 | 2 | 6 | -1 | 95 | 307.399 | 5 | ↓ |
Popular Name: (2R,3R)-2-amino-N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pentanamide (2R,3R)-2-amino-N,3-dimethyl-N-[…
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) | 0.46 | 3.67 | -56.84 | 4 | 6 | 1 | 94 | 309.415 | 5 | ↓ |
Hi High (pH 8-9.5) | 0.92 | 0.68 | -77.3 | 3 | 6 | 0 | 97 | 308.407 | 5 | ↓ |
Hi High (pH 8-9.5) | 0.92 | 0.4 | -59.95 | 2 | 6 | -1 | 95 | 307.399 | 5 | ↓ |
Popular Name: (2R,3S)-2-amino-N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pentanamide (2R,3S)-2-amino-N,3-dimethyl-N-[…
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) | 0.46 | 3.52 | -55.23 | 4 | 6 | 1 | 94 | 309.415 | 5 | ↓ |
Hi High (pH 8-9.5) | 0.92 | 0.74 | -74.22 | 3 | 6 | 0 | 97 | 308.407 | 5 | ↓ |
Hi High (pH 8-9.5) | 0.92 | 0.43 | -58.75 | 2 | 6 | -1 | 95 | 307.399 | 5 | ↓ |
Popular Name: (2S)-2-amino-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pentanamide (2S)-2-amino-N,4-dimethyl-N-[(4-…
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) | 0.49 | 3.55 | -54.59 | 4 | 6 | 1 | 94 | 309.415 | 5 | ↓ |
Hi High (pH 8-9.5) | 0.95 | 0.51 | -56.99 | 2 | 6 | -1 | 95 | 307.399 | 5 | ↓ |
Mid Mid (pH 6-8) | 0.49 | 3.25 | -15.74 | 3 | 6 | 0 | 92 | 308.407 | 5 | ↓ |
Popular Name: (2R)-2-amino-N,4-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pentanamide (2R)-2-amino-N,4-dimethyl-N-[(4-…
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) | 0.49 | 3.53 | -55.07 | 4 | 6 | 1 | 94 | 309.415 | 5 | ↓ |
Hi High (pH 8-9.5) | 0.95 | 0.43 | -59.95 | 2 | 6 | -1 | 95 | 307.399 | 5 | ↓ |
Mid Mid (pH 6-8) | 0.49 | 3.23 | -16.8 | 3 | 6 | 0 | 92 | 308.407 | 5 | ↓ |
Popular Name: (3S)-3-amino-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide (3S)-3-amino-N-methyl-N-[(4-oxo-…
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) | 0.67 | 2.53 | -50.85 | 4 | 6 | 1 | 94 | 281.361 | 4 | ↓ |
Hi High (pH 8-9.5) | 1.13 | -0.25 | -67.99 | 3 | 6 | 0 | 97 | 280.353 | 4 | ↓ |
Popular Name: (3R)-3-amino-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide (3R)-3-amino-N-methyl-N-[(4-oxo-…
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) | 0.67 | 2.53 | -49.47 | 4 | 6 | 1 | 94 | 281.361 | 4 | ↓ |
Hi High (pH 8-9.5) | 1.13 | -0.25 | -58.39 | 3 | 6 | 0 | 97 | 280.353 | 4 | ↓ |
Popular Name: (2S)-2-amino-N,2-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pentanamide (2S)-2-amino-N,2-dimethyl-N-[(4-…
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) | 1.26 | 3.53 | -58.48 | 4 | 6 | 1 | 94 | 309.415 | 5 | ↓ |
Hi High (pH 8-9.5) | 1.71 | 0.75 | -68.23 | 3 | 6 | 0 | 97 | 308.407 | 5 | ↓ |
Popular Name: (2R)-2-amino-N,2-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pentanamide (2R)-2-amino-N,2-dimethyl-N-[(4-…
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) | 1.26 | 3.49 | -57 | 4 | 6 | 1 | 94 | 309.415 | 5 | ↓ |
Hi High (pH 8-9.5) | 1.71 | 0.7 | -65.67 | 3 | 6 | 0 | 97 | 308.407 | 5 | ↓ |
Popular Name: (2R)-2-amino-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanediamide (2R)-2-amino-N-methyl-N-[(4-oxo-…
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) | -0.94 | -1.56 | -52.25 | 6 | 8 | 1 | 137 | 310.359 | 5 | ↓ |
Hi High (pH 8-9.5) | -0.48 | -4.68 | -56.21 | 4 | 8 | -1 | 138 | 308.343 | 5 | ↓ |
Hi High (pH 8-9.5) | -0.48 | -4.34 | -64.66 | 5 | 8 | 0 | 140 | 309.351 | 5 | ↓ |
Popular Name: (2S)-2-amino-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanediamide (2S)-2-amino-N-methyl-N-[(4-oxo-…
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) | -0.94 | -1.58 | -52.46 | 6 | 8 | 1 | 137 | 310.359 | 5 | ↓ |
Hi High (pH 8-9.5) | -0.48 | -4.68 | -51.19 | 4 | 8 | -1 | 138 | 308.343 | 5 | ↓ |
Hi High (pH 8-9.5) | -0.48 | -4.36 | -62.53 | 5 | 8 | 0 | 140 | 309.351 | 5 | ↓ |
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) | 0.69 | 3.06 | -51.32 | 4 | 6 | 1 | 94 | 307.399 | 4 | ↓ |
Hi High (pH 8-9.5) | 1.15 | 0.28 | -69.73 | 3 | 6 | 0 | 97 | 306.391 | 4 | ↓ |
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) | 0.69 | 3.68 | -60.59 | 4 | 6 | 1 | 94 | 307.399 | 4 | ↓ |
Hi High (pH 8-9.5) | 1.15 | 0.89 | -83.38 | 3 | 6 | 0 | 97 | 306.391 | 4 | ↓ |
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) | 0.32 | 5.59 | -56.84 | 1 | 7 | -1 | 106 | 306.323 | 4 | ↓ |
Hi High (pH 8-9.5) | 0.78 | 2.82 | -111.24 | 0 | 7 | -2 | 109 | 305.315 | 4 | ↓ |
Lo Low (pH 4.5-6) | 0.32 | 3.66 | -23.57 | 2 | 7 | 0 | 103 | 307.331 | 4 | ↓ |
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) | 0.32 | 5.68 | -58.49 | 1 | 7 | -1 | 106 | 306.323 | 4 | ↓ |
Hi High (pH 8-9.5) | 0.78 | 2.9 | -108.19 | 0 | 7 | -2 | 109 | 305.315 | 4 | ↓ |
Lo Low (pH 4.5-6) | 0.32 | 3.69 | -19.71 | 2 | 7 | 0 | 103 | 307.331 | 4 | ↓ |
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) | 0.32 | 5.68 | -57.05 | 1 | 7 | -1 | 106 | 306.323 | 4 | ↓ |
Hi High (pH 8-9.5) | 0.78 | 2.91 | -102.73 | 0 | 7 | -2 | 109 | 305.315 | 4 | ↓ |
Lo Low (pH 4.5-6) | 0.32 | 3.68 | -19.09 | 2 | 7 | 0 | 103 | 307.331 | 4 | ↓ |
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) | 0.32 | 5.51 | -59.29 | 1 | 7 | -1 | 106 | 306.323 | 4 | ↓ |
Hi High (pH 8-9.5) | 0.78 | 2.81 | -131.22 | 0 | 7 | -2 | 109 | 305.315 | 4 | ↓ |
Lo Low (pH 4.5-6) | 0.32 | 4.73 | -22.48 | 2 | 7 | 0 | 103 | 307.331 | 4 | ↓ |
Popular Name: 5-chloro-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pentanamide 5-chloro-N-methyl-N-[(4-oxo-3H-t…
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) | 1.63 | 6.5 | -17.65 | 1 | 5 | 0 | 66 | 313.81 | 6 | ↓ |
Hi High (pH 8-9.5) | 2.08 | 3.72 | -52.05 | 0 | 5 | -1 | 69 | 312.802 | 6 | ↓ |
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) | 1.45 | 5.77 | -16.49 | 1 | 5 | 0 | 66 | 277.349 | 3 | ↓ |