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

• ChemBase编号: 431588
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(c2c([nH]1)cccc2)CC(NC(=O)C)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: CC(=O)NC(Cc1c([nH]c2c1cccc2)C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C21H25N5O2/c1-13(23-14(2)27)11-16-15-7-3-4-8-17(15)24-20(16)21(28)25-19-12-22-18-9-5-6-10-26(18)19/h3-4,7-8,12-13,24H,5-6,9-11H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: SSVDSSSQHFDUPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.625018
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0652788
• LogD (pH = 7.4): 1.695152
• Log P: 1.7228785
• 摩尔折射率: 108.6883 cm^3
• 极化性: 41.855953 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.5
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5