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

• ChemBase编号: 789475
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)C(c1ccccc1)(O)C)CC2
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)C(=O)C(c1ccccc1)(O)C)c1ccncc1
• InChI: InChI=1S/C21H20N4O3/c1-21(28,15-5-3-2-4-6-15)20(27)25-12-9-16-17(13-25)23-18(24-19(16)26)14-7-10-22-11-8-14/h2-8,10-11,28H,9,12-13H2,1H3,(H,23,24,26)
• InChIKey: GCKXAKCAYJPCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxy-2-phenylpropanoyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-hydroxy-2-phenylpropanoyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2-hydroxy-2-phenylpropanoyl)-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: 8.9940605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6872585
• LogD (pH = 7.4): 0.6824634
• Log P: 0.69218653
• 摩尔折射率: 104.623 cm^3
• 极化性: 39.49631 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.38
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3