7-(1H-indole-2-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 469757
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C21H17N5O2/c27-20-15-7-10-26(21(28)17-11-14-3-1-2-4-16(14)23-17)12-18(15)24-19(25-20)13-5-8-22-9-6-13/h1-6,8-9,11,23H,7,10,12H2,(H,24,25,27)
• InChIKey: VKUQUJPHGJGPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-indole-2-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(1H-indole-2-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(1H-indol-2-ylcarbonyl)-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: 8.994048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0082487
• LogD (pH = 7.4): 1.0034541
• Log P: 1.0131768
• 摩尔折射率: 105.4841 cm^3
• 极化性: 40.178265 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.29
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2