2-[cyclohexyl(methyl)amino]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide

• ChemBase编号: 702886
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(N(C1CCCCC1)C)C
• Canonical SMILES: CC(N(C1CCCCC1)C)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H28N4O/c1-13(20(2)14-8-4-3-5-9-14)17(22)19-16-12-18-15-10-6-7-11-21(15)16/h12-14H,3-11H2,1-2H3,(H,19,22)
• InChIKey: KEQWHQYQVXCSLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.351891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0320281
• LogD (pH = 7.4): 1.2658944
• Log P: 2.4596229
• 摩尔折射率: 88.8999 cm^3
• 极化性: 34.032883 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4