7-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 763998
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1nc3c(c(cc(c3O)C)C)cc1)CC2
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)C(=O)c1ccc2c(n1)c(O)c(cc2C)C
• InChI: InChI=1S/C20H20N4O3/c1-10-8-11(2)18(25)17-13(10)4-5-15(23-17)20(27)24-7-6-14-16(9-24)21-12(3)22-19(14)26/h4-5,8,25H,6-7,9H2,1-3H3,(H,21,22,26)
• InChIKey: LBIZBLRCTBPLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(8-hydroxy-5,7-dimethylquinolin-2-yl)carbonyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -2.46
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 1

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.6245198
• LogD (pH = 7.4): 1.6163757
• Log P: 1.6246941
• Molar Refractivity: 101.6191 cm^3
• Polarizability: 38.888206 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.0769825
• H Acceptors: 5