4-[4-(benzenesulfonyl)piperazin-1-yl]-5-ethyl-2-methylpyrimidine

• ChemBase编号: 426030
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: S(=O)(=O)(N1CCN(c2nc(ncc2CC)C)CC1)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C17H22N4O2S/c1-3-15-13-18-14(2)19-17(15)20-9-11-21(12-10-20)24(22,23)16-7-5-4-6-8-16/h4-8,13H,3,9-12H2,1-2H3
• InChIKey: MNSHLXJQFSLEBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(benzenesulfonyl)piperazin-1-yl]-5-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-[4-(benzenesulfonyl)piperazin-1-yl]-5-ethyl-2-methylpyrimidine
• 别名: 5-ethyl-2-methyl-4-[4-(phenylsulfonyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4184542
• LogD (pH = 7.4): 3.0472648
• Log P: 3.0663018
• 摩尔折射率: 95.8023 cm^3
• 极化性: 36.560406 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 2.49
• LOG S: -3.85
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3