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

• ChemBase编号: 757545
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H18N4O/c1-20-13-7-3-2-6-12(13)10-14(20)17(22)19-16-11-18-15-8-4-5-9-21(15)16/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,19,22)
• InChIKey: WRGBNZFZUBLFMB-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}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methylindole-2-carboxamide
• 别名: 1-methyl-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: 14.559965
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6390449
• LogD (pH = 7.4): 2.2689927
• Log P: 2.296703
• 摩尔折射率: 86.494 cm^3
• 极化性: 33.208397 Å^3
• 极化表面积: 51.85 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: 2
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.85
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 2