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

• ChemBase编号: 535925
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1c(nc(nc1)C1CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H20N4O3S/c1-9-11(8-15-12(16-9)10-4-5-10)13(18)14-6-7-21(19,20)17(2)3/h8,10H,4-7H2,1-3H3,(H,14,18)
• InChIKey: ZESCSBHEXSGWED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.542676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45948938
• LogD (pH = 7.4): -0.4593934
• Log P: -0.4593919
• 摩尔折射率: 79.3276 cm^3
• 极化性: 30.634941 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: -0.12
• LOG S: -2.69
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5