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

• ChemBase编号: 590032
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(ccs1)N
• Canonical SMILES: O=C(c1sccc1N)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C12H14N4OS/c13-8-4-6-18-11(8)12(17)15-10-7-14-9-3-1-2-5-16(9)10/h4,6-7H,1-3,5,13H2,(H,15,17)
• InChIKey: QRNMYCYHYCTSRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.86089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1292998
• LogD (pH = 7.4): 1.7603416
• Log P: 1.7882195
• 摩尔折射率: 72.2236 cm^3
• 极化性: 26.072275 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.11
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 2