N-[2-(ethanesulfonyl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 713816
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCS(=O)(=O)CC
• Canonical SMILES: CCc1nc(C)nc(c1)N1CCC(CC1)NCCS(=O)(=O)CC
• InChI: InChI=1S/C16H28N4O2S/c1-4-14-12-16(19-13(3)18-14)20-9-6-15(7-10-20)17-8-11-23(21,22)5-2/h12,15,17H,4-11H2,1-3H3
• InChIKey: DLXNZIFZRNBJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(ethylsulfonyl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2342
• LogD (pH = 7.4): -0.36271673
• Log P: 1.0949706
• 摩尔折射率: 94.1966 cm^3
• 极化性: 36.600815 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.35
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7