2,6-dimethyl-N-[1-(methylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 599099
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1c(C)nc2n1cc(C)cc2
• InChI: InChI=1S/C18H24N4O2/c1-12-7-8-14-20-13(2)15(22(14)11-12)16(23)21-18(17(24)19-3)9-5-4-6-10-18/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,24)(H,21,23)
• InChIKey: SIVNPKVOJVNPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[1-(methylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[1-(methylcarbamoyl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2,6-dimethyl-N-{1-[(methylamino)carbonyl]cyclohexyl}imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.344337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1982431
• LogD (pH = 7.4): 1.3189969
• Log P: 1.3207929
• 摩尔折射率: 93.2792 cm^3
• 极化性: 34.880527 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: 1.74
• LOG S: -3.08
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3