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

• ChemBase编号: 417936
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(C(=O)Nc2n3c(nc2)CCCC3)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C14H17N3O2S/c1-9-7-10(19-2)13(20-9)14(18)16-12-8-15-11-5-3-4-6-17(11)12/h7-8H,3-6H2,1-2H3,(H,16,18)
• InChIKey: NRVMIXXFOPYHDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.85606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7971739
• LogD (pH = 7.4): 2.4273672
• Log P: 2.455335
• 摩尔折射率: 79.0427 cm^3
• 极化性: 29.22839 Å^3
• 极化表面积: 56.15 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: 1.6
• LOG S: -2.69
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3