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

• ChemBase编号: 444452
• 分子式: C20H16ClN3O3
• 平均质量: 381.81234
• 单一同位素质量: 381.08801907
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1c(cc(cc1)Cl)O)CC2
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H16ClN3O3/c21-13-6-7-15(17(25)10-13)20(27)24-9-8-14-16(11-24)22-18(23-19(14)26)12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,22,23,26)
• InChIKey: WZWVDILNZMFNEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.418357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1574082
• LogD (pH = 7.4): 2.869861
• Log P: 3.1625655
• 摩尔折射率: 103.4627 cm^3
• 极化性: 38.38361 Å^3
• 极化表面积: 82.0 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: 2
• Log P: 3.25
• LOG S: -4.18
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2