N-[2-(dimethylsulfamoyl)ethyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 358092
• 分子式: C11H16N4O3S2
• 平均质量: 316.39974
• 单一同位素质量: 316.06638239
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)c1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C11H16N4O3S2/c1-8-9(15-5-6-19-11(15)13-8)10(16)12-4-7-20(17,18)14(2)3/h5-6H,4,7H2,1-3H3,(H,12,16)
• InChIKey: VUVCINHTYVTKNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.761295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.189156
• LogD (pH = 7.4): -1.1883056
• Log P: -1.1882948
• 摩尔折射率: 87.9716 cm^3
• 极化性: 29.435173 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: 1.72
• LOG S: -2.98
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 4