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

• ChemBase编号: 545658
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2ncccc2)CC1
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)C(=O)c1cc2c(n1C)cccc2)c1ccccn1
• InChI: InChI=1S/C22H19N5O2/c1-26-18-8-3-2-6-14(18)12-19(26)22(29)27-11-9-15-17(13-27)24-20(25-21(15)28)16-7-4-5-10-23-16/h2-8,10,12H,9,11,13H2,1H3,(H,24,25,28)
• InChIKey: CGGKETITOAEGPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6218299
• LogD (pH = 7.4): 1.6035682
• Log P: 1.6227032
• 摩尔折射率: 110.0088 cm^3
• 极化性: 41.944206 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.89
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2