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

• ChemBase编号: 530179
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1c3c(nc(c1)OC)cccc3)CC2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C18H17N5O3/c1-26-15-8-12(10-4-2-3-5-13(10)20-15)17(25)23-7-6-11-14(9-23)21-18(19)22-16(11)24/h2-5,8H,6-7,9H2,1H3,(H3,19,21,22,24)
• InChIKey: AZHXRJNPOVYZDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080903
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6645448
• LogD (pH = 7.4): 0.66787654
• Log P: 0.6759738
• 摩尔折射率: 95.5033 cm^3
• 极化性: 36.574768 Å^3
• 极化表面积: 109.91 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.96
• 极化表面积: 114.2 Å^2
• 可自由旋转的化学键: 2