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

• ChemBase编号: 591094
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H19N3O3/c1-17(2,22)9-8-12-6-7-13(23-12)16(21)19-15-11-18-14-5-3-4-10-20(14)15/h6-7,11,22H,3-5,10H2,1-2H3,(H,19,21)
• InChIKey: MGFGGFHGZSXNJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.468969
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.78632224
• LogD (pH = 7.4): 1.410649
• Log P: 1.4381577
• 摩尔折射率: 84.4065 cm^3
• 极化性: 31.871235 Å^3
• 极化表面积: 80.29 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.51
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4