4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide

• ChemBase编号: 635097
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H21N3O2/c1-19(2,24)11-10-14-6-8-15(9-7-14)18(23)21-17-13-20-16-5-3-4-12-22(16)17/h6-9,13,24H,3-5,12H2,1-2H3,(H,21,23)
• InChIKey: DMZSBZZHVDUAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.469633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7920238
• LogD (pH = 7.4): 2.429216
• Log P: 2.45791
• 摩尔折射率: 92.1381 cm^3
• 极化性: 34.950962 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 2.61
• LOG S: -3.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4