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

• ChemBase编号: 642988
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C18H19N5O3/c1-9-12-7-10(26-2)3-4-13(12)20-15(9)17(25)23-6-5-11-14(8-23)21-18(19)22-16(11)24/h3-4,7,20H,5-6,8H2,1-2H3,(H3,19,21,22,24)
• InChIKey: NFSFNZWJZLWBSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-(5-methoxy-3-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-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(5-methoxy-3-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: 9.080911
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4413936
• LogD (pH = 7.4): 0.4479007
• Log P: 0.45604607
• 摩尔折射率: 97.2737 cm^3
• 极化性: 36.928024 Å^3
• 极化表面积: 112.81 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: 3
• Log P: 0.11
• LOG S: -3.18
• 极化表面积: 117.1 Å^2
• 可自由旋转的化学键: 2