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

• ChemBase编号: 330498
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)CCCCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)CCCCc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c28-21(9-5-4-8-17-6-2-1-3-7-17)27-15-12-19-20(16-27)25-22(26-23(19)29)18-10-13-24-14-11-18/h1-3,6-7,10-11,13-14H,4-5,8-9,12,15-16H2,(H,25,26,29)
• InChIKey: PHYMYVPBHWFNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-phenylpentanoyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-phenylpentanoyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(5-phenylpentanoyl)-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: 8.994258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3033566
• LogD (pH = 7.4): 2.298567
• Log P: 2.308285
• 摩尔折射率: 112.3745 cm^3
• 极化性: 42.47782 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.83
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6