7-(2-hydroxy-5-methoxybenzoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 561385
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1c(ccc(c1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)O
• InChI: InChI=1S/C21H19N3O4/c1-28-14-7-8-18(25)16(11-14)21(27)24-10-9-15-17(12-24)22-19(23-20(15)26)13-5-3-2-4-6-13/h2-8,11,25H,9-10,12H2,1H3,(H,22,23,26)
• InChIKey: AFDQVODCEZEDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxy-5-methoxybenzoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-hydroxy-5-methoxybenzoyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2-hydroxy-5-methoxybenzoyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.457049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4003866
• LogD (pH = 7.4): 2.365131
• Log P: 2.4008496
• 摩尔折射率: 105.1211 cm^3
• 极化性: 39.012974 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.63
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 3