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

• ChemBase编号: 702159
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N4O/c22-17(9-12-10-18-14-6-2-1-5-13(12)14)20-16-11-19-15-7-3-4-8-21(15)16/h1-2,5-6,10-11,18H,3-4,7-9H2,(H,20,22)
• InChIKey: JDJKLYJEGVTPMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.702966
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.453722
• LogD (pH = 7.4): 2.1027884
• Log P: 2.1331913
• 摩尔折射率: 85.7712 cm^3
• 极化性: 33.302383 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.82
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3