N-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 676315
• 分子式: C9H16N4O3S
• 平均质量: 260.31334
• 单一同位素质量: 260.09431139
• SMILES: S(=O)(=O)(N(CCNc1ncnc(c1)OC)C)C
• Canonical SMILES: COc1ncnc(c1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C9H16N4O3S/c1-13(17(3,14)15)5-4-10-8-6-9(16-2)12-7-11-8/h6-7H,4-5H2,1-3H3,(H,10,11,12)
• InChIKey: LCJXLRBKKSNRDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.933884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79814017
• LogD (pH = 7.4): -0.70696366
• Log P: -0.70566493
• 摩尔折射率: 65.8976 cm^3
• 极化性: 24.984484 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.12
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5