N-butyl-3-{[(1H-indol-4-ylmethyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 528190
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(nc2n(c1CNCc1c3c([nH]cc3)ccc1)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCc1cccc3c1cc[nH]3)cccc2)C
• InChI: InChI=1S/C23H27N5O/c1-3-4-13-27(2)23(29)22-20(28-14-6-5-10-21(28)26-22)16-24-15-17-8-7-9-19-18(17)11-12-25-19/h5-12,14,24-25H,3-4,13,15-16H2,1-2H3
• InChIKey: UCOSJVGKHZHVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[(1H-indol-4-ylmethyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[(1H-indol-4-ylmethyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[(1H-indol-4-ylmethyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.341255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3880736
• LogD (pH = 7.4): 2.1027915
• Log P: 3.0688763
• 摩尔折射率: 117.1344 cm^3
• 极化性: 45.363438 Å^3
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -4.22
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 6