N-{2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 587762
• 分子式: C11H20N4O2S
• 平均质量: 272.3671
• 单一同位素质量: 272.1306969
• SMILES: S(=O)(=O)(N(CCNc1ncc(c(n1)CC)C)C)C
• Canonical SMILES: CCc1nc(NCCN(S(=O)(=O)C)C)ncc1C
• InChI: InChI=1S/C11H20N4O2S/c1-5-10-9(2)8-13-11(14-10)12-6-7-15(3)18(4,16)17/h8H,5-7H2,1-4H3,(H,12,13,14)
• InChIKey: AIUNXAJHIKAAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 15.99534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27396432
• LogD (pH = 7.4): 0.28703532
• Log P: 0.28720468
• 摩尔折射率: 73.013 cm^3
• 极化性: 27.770567 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.28
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5