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

• ChemBase编号: 635191
• 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)c1ccncc1)CN(C(=O)c1c(ccc(c1)C)O)CC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)O
• InChI: InChI=1S/C20H18N4O3/c1-12-2-3-17(25)15(10-12)20(27)24-9-6-14-16(11-24)22-18(23-19(14)26)13-4-7-21-8-5-13/h2-5,7-8,10,25H,6,9,11H2,1H3,(H,22,23,26)
• InChIKey: QXCQWZURHFVMDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.398773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8489363
• LogD (pH = 7.4): 1.8134321
• Log P: 1.8542697
• 摩尔折射率: 101.5422 cm^3
• 极化性: 37.36238 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: 1.36
• LOG S: -2.42
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2