6-ethyl-N-(2-methanesulfonylethyl)-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 475965
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: c1(nc(cc(n1)CC)NCCS(=O)(=O)C)N1CCCCC1
• Canonical SMILES: CCc1cc(NCCS(=O)(=O)C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C14H24N4O2S/c1-3-12-11-13(15-7-10-21(2,19)20)17-14(16-12)18-8-5-4-6-9-18/h11H,3-10H2,1-2H3,(H,15,16,17)
• InChIKey: RVRCIPDZSMEMCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-(2-methanesulfonylethyl)-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-(2-methanesulfonylethyl)-2-(piperidin-1-yl)pyrimidin-4-amine
• 别名: 6-ethyl-N-[2-(methylsulfonyl)ethyl]-2-piperidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51654005
• LogD (pH = 7.4): 0.735858
• Log P: 1.2657657
• 摩尔折射率: 87.032 cm^3
• 极化性: 32.62454 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.63
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6