N-[2-(dimethylsulfamoyl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 377564
• 分子式: C10H16N4O3S
• 平均质量: 272.32404
• 单一同位素质量: 272.09431139
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C10H16N4O3S/c1-8-9(6-11-7-13-8)10(15)12-4-5-18(16,17)14(2)3/h6-7H,4-5H2,1-3H3,(H,12,15)
• InChIKey: NFNKNDUUJOVKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.23057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.851834
• LogD (pH = 7.4): -1.851812
• Log P: -1.8518112
• 摩尔折射率: 67.304 cm^3
• 极化性: 25.94339 Å^3
• 极化表面积: 92.26 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: -0.77
• LOG S: -1.84
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4