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

• ChemBase编号: 855921
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CCc1cnccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C21H20N4O2/c26-19(9-8-15-5-4-11-22-13-15)25-12-10-17-18(14-25)23-20(24-21(17)27)16-6-2-1-3-7-16/h1-7,11,13H,8-10,12,14H2,(H,23,24,27)
• InChIKey: BUHGCOWBZGEMEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3271136
• LogD (pH = 7.4): 1.4084235
• Log P: 1.4191477
• 摩尔折射率: 103.1725 cm^3
• 极化性: 38.869846 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: 2.18
• LOG S: -2.39
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4