N-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methanesulfonamide

• ChemBase编号: 621126
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: S(=O)(=O)(NC1CCN(c2nc(ncc2CC)C)CC1)C
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C13H22N4O2S/c1-4-11-9-14-10(2)15-13(11)17-7-5-12(6-8-17)16-20(3,18)19/h9,12,16H,4-8H2,1-3H3
• InChIKey: AARFWMGLGWNBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methanesulfonamide
• 别名: N-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.5250025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3750929
• LogD (pH = 7.4): 1.0238461
• Log P: 1.0439565
• 摩尔折射率: 80.1576 cm^3
• 极化性: 30.715921 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.33
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3