N-[2-(dimethylsulfamoyl)ethyl]-2-(methylsulfanyl)pyrimidine-5-carboxamide

• ChemBase编号: 755633
• 分子式: C10H16N4O3S2
• 平均质量: 304.38904
• 单一同位素质量: 304.06638239
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C10H16N4O3S2/c1-14(2)19(16,17)5-4-11-9(15)8-6-12-10(18-3)13-7-8/h6-7H,4-5H2,1-3H3,(H,11,15)
• InChIKey: HSNDFWOOSWVIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-(methylsulfanyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-(methylsulfanyl)pyrimidine-5-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-(methylthio)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.02755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67618114
• LogD (pH = 7.4): -0.67617905
• Log P: -0.67617816
• 摩尔折射率: 75.4174 cm^3
• 极化性: 29.094252 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.82
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5