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

• ChemBase编号: 699615
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1ccc(cc1)CCC)CC2
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C22H22N4O2/c1-2-5-15-7-9-16(10-8-15)22(28)26-13-11-17-19(14-26)24-20(25-21(17)27)18-6-3-4-12-23-18/h3-4,6-10,12H,2,5,11,13-14H2,1H3,(H,24,25,27)
• InChIKey: NBDKWJWZNOSPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-propylbenzoyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4-propylbenzoyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(4-propylbenzoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7819495
• LogD (pH = 7.4): 2.7636876
• Log P: 2.7828228
• 摩尔折射率: 108.3913 cm^3
• 极化性: 40.421833 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.15
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4