N'-(3-ethylphenyl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)butanediamide

• ChemBase编号: 571634
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n12c(nc(c1)CNC(=O)CCC(=O)Nc1cc(ccc1)CC)ccc(c2)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H24N4O2/c1-3-16-5-4-6-17(11-16)24-21(27)10-9-20(26)22-12-18-14-25-13-15(2)7-8-19(25)23-18/h4-8,11,13-14H,3,9-10,12H2,1-2H3,(H,22,26)(H,24,27)
• InChIKey: YXYNFHAWRGIHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)succinamide
• 别名: N-(3-ethylphenyl)-N'-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.152726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7780558
• LogD (pH = 7.4): 2.488945
• Log P: 2.5162125
• 摩尔折射率: 107.1854 cm^3
• 极化性: 39.85761 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: 2.99
• LOG S: -4.41
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 7