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

• ChemBase编号: 427547
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C17H21FN4O/c1-21(2)16(12-7-3-4-8-13(12)18)17(23)20-15-11-19-14-9-5-6-10-22(14)15/h3-4,7-8,11,16H,5-6,9-10H2,1-2H3,(H,20,23)
• InChIKey: WKXWBJMZXQZGLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.228248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80508465
• LogD (pH = 7.4): 2.118481
• Log P: 2.1707194
• 摩尔折射率: 87.9661 cm^3
• 极化性: 32.97305 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4