2-amino-7-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 819339
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CCc1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: Nc1nc2CN(CCc2c(=O)[nH]1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H18N6O2/c18-17-21-13-9-23(8-7-10(13)16(25)22-17)15(24)6-5-14-19-11-3-1-2-4-12(11)20-14/h1-4H,5-9H2,(H,19,20)(H3,18,21,22,25)
• InChIKey: YJMMRIANYQKIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-[3-(1H-benzimidazol-2-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080238
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.59231013
• LogD (pH = 7.4): -0.3540425
• Log P: -0.3418644
• Molar Refractivity: 91.7936 cm^3
• Polarizability: 35.64695 Å^3
• Polar Surface Area: 116.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.07
• LOG S: -2.58
• Polar Surface Area: 120.76 Å^2
• Rotatable Bonds: 3