2,6-dimethyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 693678
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: Cc1ccc2n(c1)c(C(=O)NCc1noc(n1)c1cccs1)c(n2)C
• InChI: InChI=1S/C17H15N5O2S/c1-10-5-6-14-19-11(2)15(22(14)9-10)16(23)18-8-13-20-17(24-21-13)12-4-3-7-25-12/h3-7,9H,8H2,1-2H3,(H,18,23)
• InChIKey: AFIWAWNGVXJNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2,6-dimethyl-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.580218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.113524
• LogD (pH = 7.4): 2.2367117
• Log P: 2.2385445
• 摩尔折射率: 106.1526 cm^3
• 极化性: 35.208076 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.18
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4