N-methyl-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]ethane-1-sulfonamide

• ChemBase编号: 845817
• 分子式: C11H20N4O2S
• 平均质量: 272.3671
• 单一同位素质量: 272.1306969
• SMILES: S(=O)(=O)(CCNc1nc(ncc1CCC)C)NC
• Canonical SMILES: CCCc1cnc(nc1NCCS(=O)(=O)NC)C
• InChI: InChI=1S/C11H20N4O2S/c1-4-5-10-8-14-9(2)15-11(10)13-6-7-18(16,17)12-3/h8,12H,4-7H2,1-3H3,(H,13,14,15)
• InChIKey: LYVDDMGHKZRTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]ethane-1-sulfonamide
• IUPAC传统名: N-methyl-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]ethanesulfonamide
• 别名: N-methyl-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.615828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16024455
• LogD (pH = 7.4): 0.8743283
• Log P: 0.89910984
• 摩尔折射率: 73.2156 cm^3
• 极化性: 27.768147 Å^3
• 极化表面积: 83.98 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: 1.91
• LOG S: -2.82
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6