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

• ChemBase编号: 344758
• 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)c1cnccc1)CN(C(=O)c1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C21H17N5O2/c27-20-15-7-9-26(21(28)17-10-13-4-1-2-6-16(13)23-17)12-18(15)24-19(25-20)14-5-3-8-22-11-14/h1-6,8,10-11,23H,7,9,12H2,(H,24,25,27)
• InChIKey: ZYKJPGGUUGNOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-indole-2-carbonyl)-2-(pyridin-3-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-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(1H-indol-2-ylcarbonyl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.950921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0113268
• LogD (pH = 7.4): 1.0025
• Log P: 1.0131768
• 摩尔折射率: 105.4841 cm^3
• 极化性: 40.179432 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: 0.64
• LOG S: -2.45
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2