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

• ChemBase编号: 831834
• 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(c(O)ccc1)C)CC2
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C20H18N4O3/c1-12-14(3-2-4-17(12)25)20(27)24-10-7-15-16(11-24)22-18(23-19(15)26)13-5-8-21-9-6-13/h2-6,8-9,25H,7,10-11H2,1H3,(H,22,23,26)
• InChIKey: OTKUHIQWUFNIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-hydroxy-2-methylbenzoyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(3-hydroxy-2-methylbenzoyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(3-hydroxy-2-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: 8.811691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1992701
• LogD (pH = 7.4): 1.1888484
• Log P: 1.2042698
• 摩尔折射率: 101.5422 cm^3
• 极化性: 37.362648 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: 1.01
• LOG S: -2.12
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2