6-methyl-N-[1-(methylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 615653
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H22N4O2/c1-12-6-7-14-19-13(11-21(14)10-12)15(22)20-17(16(23)18-2)8-4-3-5-9-17/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,23)(H,20,22)
• InChIKey: AOLFKNIMRQUVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(methylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[1-(methylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-{1-[(methylamino)carbonyl]cyclohexyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.664833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6462458
• LogD (pH = 7.4): 1.655157
• Log P: 1.6552719
• 摩尔折射率: 88.4382 cm^3
• 极化性: 33.119415 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.58
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3