2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 449828
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H22N4O2/c1-3-13-14(8-7-12(2)19-13)23-11-17(22)20-16-10-18-15-6-4-5-9-21(15)16/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,22)
• InChIKey: IEPQCRWTBXRMCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.527382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17943165
• LogD (pH = 7.4): 1.4162365
• Log P: 1.4625969
• 摩尔折射率: 87.5779 cm^3
• 极化性: 33.26225 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.47
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5