7-(7-chloro-4-hydroxyquinoline-3-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 750703
• 分子式: C18H15ClN4O3
• 平均质量: 370.7897
• 单一同位素质量: 370.08326804
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c(c3c(nc1)cc(cc3)Cl)O)CC2
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H15ClN4O3/c1-9-21-15-8-23(5-4-12(15)17(25)22-9)18(26)13-7-20-14-6-10(19)2-3-11(14)16(13)24/h2-3,6-7H,4-5,8H2,1H3,(H,20,24)(H,21,22,25)
• InChIKey: NNPVZWYTUGTAPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.716639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4657742
• LogD (pH = 7.4): 1.446427
• Log P: 1.4660457
• 摩尔折射率: 96.7135 cm^3
• 极化性: 37.256145 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 1