N-[2-(dimethylsulfamoyl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 661366
• 分子式: C12H17N5O3S
• 平均质量: 311.36008
• 单一同位素质量: 311.10521043
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C12H17N5O3S/c1-9-10(17-7-4-5-14-12(17)15-9)11(18)13-6-8-21(19,20)16(2)3/h4-5,7H,6,8H2,1-3H3,(H,13,18)
• InChIKey: DBVIWTDDQVJSQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.791115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.174329
• LogD (pH = 7.4): -2.1742516
• Log P: -2.1742506
• 摩尔折射率: 79.2488 cm^3
• 极化性: 29.816923 Å^3
• 极化表面积: 96.67 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: -0.15
• LOG S: -2.65
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 4