| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 31st, 2009 | 33 | 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) | 2.05 | 12.2 | -63.99 | 4 | 6 | 1 | 87 | 444.534 | 7 | ↓ |
| Hi High (pH 8-9.5) | 2.05 | 11.89 | -12.74 | 3 | 6 | 0 | 86 | 443.526 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 2.05 | 12.66 | -117.08 | 5 | 6 | 2 | 89 | 445.542 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0948496A2; US6096753; WO1998024780A2 | IBM Patent Data |
Popular Name: 2-[[(2S)-2-amino-3-phenyl-propyl]amino]-3-methyl-5-(2-naphthyl)-6-(4-pyridyl)pyrimidin-4-one 2-[[(2S)-2-amino-3-phenyl-propyl…
| 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) | 3.88 | 14.15 | -68.85 | 4 | 6 | 1 | 87 | 462.577 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 3.88 | 14.43 | -115.85 | 5 | 6 | 2 | 89 | 463.585 | 7 | ↓ |
