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

• ChemBase编号: 481620
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C17H21N3O/c1-12-6-7-13(2)14(9-12)10-17(21)19-16-11-18-15-5-3-4-8-20(15)16/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,21)
• InChIKey: MXRBAJCBABDSIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.706415
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.381782
• LogD (pH = 7.4): 3.0308664
• Log P: 3.0612721
• 摩尔折射率: 84.7671 cm^3
• 极化性: 31.62279 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.59
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3