N-{2-[(2-methyl-6-propylpyrimidin-4-yl)amino]ethyl}methanesulfonamide

• ChemBase编号: 577875
• 分子式: C11H20N4O2S
• 平均质量: 272.3671
• 单一同位素质量: 272.1306969
• SMILES: S(=O)(=O)(NCCNc1nc(nc(c1)CCC)C)C
• Canonical SMILES: CCCc1cc(NCCNS(=O)(=O)C)nc(n1)C
• InChI: InChI=1S/C11H20N4O2S/c1-4-5-10-8-11(15-9(2)14-10)12-6-7-13-18(3,16)17/h8,13H,4-7H2,1-3H3,(H,12,14,15)
• InChIKey: DJPBBYRMZZYOJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methyl-6-propylpyrimidin-4-yl)amino]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(2-methyl-6-propylpyrimidin-4-yl)amino]ethyl}methanesulfonamide
• 别名: N-{2-[(2-methyl-6-propylpyrimidin-4-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.467197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6913372
• LogD (pH = 7.4): 0.5918967
• Log P: 0.71476024
• 摩尔折射率: 72.668 cm^3
• 极化性: 27.766882 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