2-[(4-ethylcyclohexyl)formamido]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 671386
• 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)CNC(=O)C1CCC(CC1)CC
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCC(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H28N4O2/c1-2-13-6-8-14(9-7-13)18(24)20-12-17(23)21-16-11-19-15-5-3-4-10-22(15)16/h11,13-14H,2-10,12H2,1H3,(H,20,24)(H,21,23)
• InChIKey: NTPGXSGZLNHLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethylcyclohexyl)formamido]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-[(4-ethylcyclohexyl)formamido]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 4-ethyl-N-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)ethyl]cyclohexanecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.880385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2655864
• LogD (pH = 7.4): 1.9101553
• Log P: 1.9398963
• 摩尔折射率: 93.1181 cm^3
• 极化性: 35.574135 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.23
• LOG S: -3.53
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5