N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-8-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 422718
• 分子式: C13H13N3O3S
• 平均质量: 291.32562
• 单一同位素质量: 291.06776229
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H13N3O3S/c1-9-3-2-5-16-7-11(15-12(9)16)13(17)14-10-4-6-20(18,19)8-10/h2-7,10H,8H2,1H3,(H,14,17)
• InChIKey: SPMKVQASINUALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-8-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.674287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17875428
• LogD (pH = 7.4): -0.17071767
• Log P: -0.17061412
• 摩尔折射率: 75.0418 cm^3
• 极化性: 28.527832 Å^3
• 极化表面积: 80.54 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: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.7
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 2