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

• ChemBase编号: 766306
• 分子式: C19H15ClN4O3
• 平均质量: 382.8004
• 单一同位素质量: 382.08326804
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H15ClN4O3/c20-14-8-11(3-4-16(14)25)19(27)24-7-5-13-15(10-24)22-17(23-18(13)26)12-2-1-6-21-9-12/h1-4,6,8-9,25H,5,7,10H2,(H,22,23,26)
• InChIKey: BXTZWFUZJCJRAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9431305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2779363
• LogD (pH = 7.4): 0.70394933
• Log P: 1.294893
• 摩尔折射率: 101.3058 cm^3
• 极化性: 37.53148 Å^3
• 极化表面积: 94.89 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: 1.47
• LOG S: -2.67
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2