1-(2,6-dimethylpyridin-3-yl)-3-[2-(dimethylsulfamoyl)ethyl]urea

• ChemBase编号: 784369
• 分子式: C12H20N4O3S
• 平均质量: 300.3772
• 单一同位素质量: 300.12561152
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1c(nc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(nc1C)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H20N4O3S/c1-9-5-6-11(10(2)14-9)15-12(17)13-7-8-20(18,19)16(3)4/h5-6H,7-8H2,1-4H3,(H2,13,15,17)
• InChIKey: RSDSYCMYTKXMQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-3-yl)-3-[2-(dimethylsulfamoyl)ethyl]urea
• IUPAC传统名: 1-(2,6-dimethylpyridin-3-yl)-3-[2-(dimethylsulfamoyl)ethyl]urea
• 别名: 2-({[(2,6-dimethylpyridin-3-yl)amino]carbonyl}amino)-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 12.676554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4283602
• LogD (pH = 7.4): -0.97177
• Log P: -0.96107846
• 摩尔折射率: 77.5356 cm^3
• 极化性: 29.88764 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 0.98
• LOG S: -2.23
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4