5-acetyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}thiophene-2-carboxamide

• ChemBase编号: 556681
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H15N3O2S/c1-9(18)10-5-6-11(20-10)14(19)16-13-8-15-12-4-2-3-7-17(12)13/h5-6,8H,2-4,7H2,1H3,(H,16,19)
• InChIKey: BOVLDGMEOBREDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9973897
• LogD (pH = 7.4): 1.6287783
• Log P: 1.6572324
• 摩尔折射率: 77.7101 cm^3
• 极化性: 28.712746 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.21
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3