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

• ChemBase编号: 421085
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: Nc1nc2CN(CCc2c(=O)[nH]1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C17H17N5O2/c1-21-13-5-3-2-4-10(13)8-14(21)16(24)22-7-6-11-12(9-22)19-17(18)20-15(11)23/h2-5,8H,6-7,9H2,1H3,(H3,18,19,20,23)
• InChIKey: MXQJGKZTMHPBAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.08092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30920646
• LogD (pH = 7.4): 0.3158251
• Log P: 0.32397202
• 摩尔折射率: 90.666 cm^3
• 极化性: 34.396217 Å^3
• 极化表面积: 92.72 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: 3
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.99
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 1