N,3,5,7-tetramethyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 431010
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1n2c(nc1C)cccc2)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C22H24N4O/c1-13-10-14(2)20-17(11-13)15(3)21(24-20)22(27)25(5)12-18-16(4)23-19-8-6-7-9-26(18)19/h6-11,24H,12H2,1-5H3
• InChIKey: XKHQJWPQKYITEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.722297
• LogD (pH = 7.4): 3.3704348
• Log P: 3.3924136
• 摩尔折射率: 109.9774 cm^3
• 极化性: 41.68129 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: 2.74
• LOG S: -5.28
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3