N'-cyclohexyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-N'-methylbutanediamide

• ChemBase编号: 622666
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCC(=O)N(C1CCCCC1)C
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-21(14-7-3-2-4-8-14)18(24)11-10-17(23)20-16-13-19-15-9-5-6-12-22(15)16/h13-14H,2-12H2,1H3,(H,20,23)
• InChIKey: WZVNYWGNBAMTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclohexyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-N'-methylbutanediamide
• IUPAC传统名: N'-cyclohexyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-N'-methylsuccinamide
• 别名: N-cyclohexyl-N-methyl-N'-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)succinamide

理论计算性质

JChem

• Acid pKa: 13.820546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7832503
• LogD (pH = 7.4): 1.4339792
• Log P: 1.4646324
• 摩尔折射率: 93.4859 cm^3
• 极化性: 35.574226 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.06
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5