1-methyl-3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-indole

• ChemBase编号: 565102
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cnccc2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C21H19N5O/c1-25-12-16(15-6-2-3-7-19(15)25)21(27)26-10-8-17-18(13-26)24-20(23-17)14-5-4-9-22-11-14/h2-7,9,11-12H,8,10,13H2,1H3,(H,23,24)
• InChIKey: ZLEVXRFPQVSEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-indole
• IUPAC传统名: 1-methyl-3-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]indole
• 别名: 5-[(1-methyl-1H-indol-3-yl)carbonyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.4497595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.650485
• LogD (pH = 7.4): 1.8168123
• Log P: 1.8194373
• 摩尔折射率: 114.2004 cm^3
• 极化性: 40.72103 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.86
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2