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

• ChemBase编号: 440524
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(NC(=O)C)ccs1
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H16N4O2S/c1-9(19)16-10-5-7-21-13(10)14(20)17-12-8-15-11-4-2-3-6-18(11)12/h5,7-8H,2-4,6H2,1H3,(H,16,19)(H,17,20)
• InChIKey: TXQUWTVHBQZOTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.484701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5460345
• LogD (pH = 7.4): 1.1766642
• Log P: 1.2048558
• 摩尔折射率: 82.3862 cm^3
• 极化性: 29.86105 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.4
• LOG S: -2.62
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3