7-(1H-1,3-benzodiazole-5-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 502574
• Molecular Formular: C20H16N6O2
• Molecular Mass: 372.38004
• Monoisotopic Mass: 372.13347378
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1cc3nc[nH]c3cc1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C20H16N6O2/c27-19-13-6-8-26(20(28)12-4-5-14-16(9-12)23-11-22-14)10-17(13)24-18(25-19)15-3-1-2-7-21-15/h1-5,7,9,11H,6,8,10H2,(H,22,23)(H,24,25,27)
• InChIKey: VFOVMVZTZHLYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5715344
• LogD (pH = 7.4): 0.6460071
• Log P: 0.6665222
• Molar Refractivity: 103.0586 cm^3
• Polarizability: 39.29599 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.24
• LOG S: -3.43
• Polar Surface Area: 107.63 Å^2
• Rotatable Bonds: 2