2-(3-cyano-2-methyl-1H-indol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 772630
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H19N5O/c1-13-15(10-20)14-6-2-3-7-16(14)24(13)12-19(25)22-18-11-21-17-8-4-5-9-23(17)18/h2-3,6-7,11H,4-5,8-9,12H2,1H3,(H,22,25)
• InChIKey: JHWGBSJQJFLJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyano-2-methyl-1H-indol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-(3-cyano-2-methylindol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(3-cyano-2-methyl-1H-indol-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.333354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5801879
• LogD (pH = 7.4): 2.2232394
• Log P: 2.25276
• 摩尔折射率: 96.3162 cm^3
• 极化性: 36.898384 Å^3
• 极化表面积: 75.64 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.95
• 极化表面积: 75.64 Å^2
• 可自由旋转的化学键: 3