N'-(2-tert-butylphenyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)butanediamide

• ChemBase编号: 529640
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c12n(cc(n1)CNC(=O)CCC(=O)Nc1c(C(C)(C)C)cccc1)cccc2C
• Canonical SMILES: O=C(NCc1cn2c(n1)c(C)ccc2)CCC(=O)Nc1ccccc1C(C)(C)C
• InChI: InChI=1S/C23H28N4O2/c1-16-8-7-13-27-15-17(25-22(16)27)14-24-20(28)11-12-21(29)26-19-10-6-5-9-18(19)23(2,3)4/h5-10,13,15H,11-12,14H2,1-4H3,(H,24,28)(H,26,29)
• InChIKey: MCKLJHDWBARXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-tert-butylphenyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)butanediamide
• IUPAC传统名: N'-(2-tert-butylphenyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)succinamide
• 别名: N-(2-tert-butylphenyl)-N'-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.110125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.398058
• LogD (pH = 7.4): 3.0787017
• Log P: 3.1032786
• 摩尔折射率: 116.2091 cm^3
• 极化性: 43.540962 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.74
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 7