6-methyl-N4-[2-(2-methylpropanesulfonyl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 582564
• 分子式: C11H20N4O2S
• 平均质量: 272.3671
• 单一同位素质量: 272.1306969
• SMILES: n1c(nc(cc1NCCS(=O)(=O)CC(C)C)C)N
• Canonical SMILES: CC(CS(=O)(=O)CCNc1cc(C)nc(n1)N)C
• InChI: InChI=1S/C11H20N4O2S/c1-8(2)7-18(16,17)5-4-13-10-6-9(3)14-11(12)15-10/h6,8H,4-5,7H2,1-3H3,(H3,12,13,14,15)
• InChIKey: KRSDZXTUYCQUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[2-(2-methylpropanesulfonyl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[2-(2-methylpropanesulfonyl)ethyl]pyrimidine-2,4-diamine
• 别名: N~4~-[2-(isobutylsulfonyl)ethyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.975677
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7145799
• LogD (pH = 7.4): -0.78099823
• Log P: 0.17438628
• 摩尔折射率: 74.1961 cm^3
• 极化性: 27.843697 Å^3
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.2
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 6