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

• ChemBase编号: 785518
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: S(=O)(=O)(N(CCNc1nc(cc(n1)C)C1CCC1)C)C
• Canonical SMILES: Cc1nc(NCCN(S(=O)(=O)C)C)nc(c1)C1CCC1
• InChI: InChI=1S/C13H22N4O2S/c1-10-9-12(11-5-4-6-11)16-13(15-10)14-7-8-17(2)20(3,18)19/h9,11H,4-8H2,1-3H3,(H,14,15,16)
• InChIKey: MTNLADFQYIFDTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.471061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3422955
• LogD (pH = 7.4): 0.42777324
• Log P: 0.4289825
• 摩尔折射率: 79.9366 cm^3
• 极化性: 30.717123 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: 1.99
• LOG S: -3.08
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5