1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]piperidin-4-amine

• ChemBase编号: 541230
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: c1(N2CCC(CC2)NCCS(=O)(=O)CC(C)C)nc(cc(n1)C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC1CCN(CC1)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C17H30N4O2S/c1-13(2)12-24(22,23)10-7-18-16-5-8-21(9-6-16)17-19-14(3)11-15(4)20-17/h11,13,16,18H,5-10,12H2,1-4H3
• InChIKey: NZBVYQKFWHPTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(isobutylsulfonyl)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): -2.235852
• LogD (pH = 7.4): -0.53178436
• Log P: 0.8192488
• 摩尔折射率: 98.1649 cm^3
• 极化性: 38.442123 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: 2.37
• LOG S: -2.8
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7