N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 646518
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C21H22N4O/c1-13-9-14(2)19-17(10-13)15(3)20(23-19)21(26)24(4)12-16-11-22-18-7-5-6-8-25(16)18/h5-11,23H,12H2,1-4H3
• InChIKey: XVSVLWOCDSXGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.053461
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6223192
• LogD (pH = 7.4): 3.23545
• Log P: 3.2610433
• 摩尔折射率: 105.3859 cm^3
• 极化性: 39.91364 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.28
• LOG S: -4.78
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3