3-{imidazo[1,2-a]pyridin-2-yl}-N-[1-(1H-indol-2-yl)ethyl]-N-methylpropanamide

• ChemBase编号: 861513
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)CCc1nc2n(c1)cccc2)C)C
• Canonical SMILES: O=C(N(C(c1cc2c([nH]1)cccc2)C)C)CCc1cn2c(n1)cccc2
• InChI: InChI=1S/C21H22N4O/c1-15(19-13-16-7-3-4-8-18(16)23-19)24(2)21(26)11-10-17-14-25-12-6-5-9-20(25)22-17/h3-9,12-15,23H,10-11H2,1-2H3
• InChIKey: VSABLBILNYZNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[1-(1H-indol-2-yl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[1-(1H-indol-2-yl)ethyl]-N-methylpropanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-[1-(1H-indol-2-yl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7766261
• LogD (pH = 7.4): 2.4886312
• Log P: 2.5160031
• 摩尔折射率: 103.0322 cm^3
• 极化性: 40.36693 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.578442

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.11
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5