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

• ChemBase编号: 763998
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 7-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(8-hydroxy-5,7-dimethylquinolin-2-yl)carbonyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.46
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 1

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.6245198
• LogD (pH = 7.4): 1.6163757
• Log P: 1.6246941
• 摩尔折射率: 101.6191 cm^3
• 极化性: 38.888206 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.0769825
• 质子受体: 5