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

• ChemBase编号: 731358
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: c1(ncc(c(n1)CC)C)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C13H22N4O2S/c1-4-12-10(2)9-14-13(15-12)17-7-5-11(6-8-17)16-20(3,18)19/h9,11,16H,4-8H2,1-3H3
• InChIKey: DRBLRVMPOARGGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.52415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6981565
• LogD (pH = 7.4): 0.70681506
• Log P: 0.70695597
• 摩尔折射率: 79.7831 cm^3
• 极化性: 30.718288 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: 1.84
• LOG S: -3.43
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3