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

• ChemBase编号: 545906
• 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)c1cnccc1)CN(C(=O)c1c(ccc(c1)C)O)CC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)O
• InChI: InChI=1S/C20H18N4O3/c1-12-4-5-17(25)15(9-12)20(27)24-8-6-14-16(11-24)22-18(23-19(14)26)13-3-2-7-21-10-13/h2-5,7,9-10,25H,6,8,11H2,1H3,(H,22,23,26)
• InChIKey: BVDIZLCXCKAIDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.387406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8520142
• LogD (pH = 7.4): 1.8124781
• Log P: 1.8542697
• 摩尔折射率: 101.5422 cm^3
• 极化性: 37.363518 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: 1.55
• LOG S: -2.59
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2