7-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 538375
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCc3c(C1)nc([nH]c3=O)C)c(n2C)C
• InChI: InChI=1S/C19H20N4O3/c1-10-17(14-8-12(24)4-5-16(14)22(10)3)19(26)23-7-6-13-15(9-23)20-11(2)21-18(13)25/h4-5,8,24H,6-7,9H2,1-3H3,(H,20,21,25)
• InChIKey: PQZPIALNQXWBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-hydroxy-1,2-dimethylindole-3-carbonyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.038061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5762231
• LogD (pH = 7.4): 0.56718135
• Log P: 0.57634574
• 摩尔折射率: 99.1203 cm^3
• 极化性: 37.469955 Å^3
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.57
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 1