N-[2-(dimethylsulfamoyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 779158
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H16N4O3S/c1-15(2)20(18,19)8-6-13-12(17)10-9-16-7-4-3-5-11(16)14-10/h3-5,7,9H,6,8H2,1-2H3,(H,13,17)
• InChIKey: APYYHPBITALZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.662353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89208883
• LogD (pH = 7.4): -0.8875749
• Log P: -0.887517
• 摩尔折射率: 75.5546 cm^3
• 极化性: 28.892063 Å^3
• 极化表面积: 83.78 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.94
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 4