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

• ChemBase编号: 653344
• 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)c1ncccc1)CN(C(=O)c1c(cc(cc1)Cl)O)CC2
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C19H15ClN4O3/c20-11-4-5-13(16(25)9-11)19(27)24-8-6-12-15(10-24)22-17(23-18(12)26)14-3-1-2-7-21-14/h1-5,7,9,25H,6,8,10H2,(H,22,23,26)
• InChIKey: DTHMJPKSRKKVDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4065905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3248336
• LogD (pH = 7.4): 2.0283058
• Log P: 2.3307433
• 摩尔折射率: 100.9338 cm^3
• 极化性: 37.523117 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: 2.17
• LOG S: -3.26
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2