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

• ChemBase编号: 565313
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C20H18N4O3/c1-27-14-7-5-13(6-8-14)20(26)24-11-9-15-17(12-24)22-18(23-19(15)25)16-4-2-3-10-21-16/h2-8,10H,9,11-12H2,1H3,(H,22,23,25)
• InChIKey: YODVDFGADNSRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methoxybenzoyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4-methoxybenzoyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(4-methoxybenzoyl)-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: 8.691441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2217195
• LogD (pH = 7.4): 1.2034577
• Log P: 1.2225928
• 摩尔折射率: 100.6113 cm^3
• 极化性: 37.510605 Å^3
• 极化表面积: 83.89 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: 1
• Log P: 1.6
• LOG S: -3.21
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3