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

• ChemBase编号: 668552
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: S(=O)(=O)(N1CCN(c2nc(ncc2CC)C)CC1)CC
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)S(=O)(=O)CC)C
• InChI: InChI=1S/C13H22N4O2S/c1-4-12-10-14-11(3)15-13(12)16-6-8-17(9-7-16)20(18,19)5-2/h10H,4-9H2,1-3H3
• InChIKey: YAVLMAKQIMQIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(ethanesulfonyl)piperazin-1-yl]-5-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-[4-(ethanesulfonyl)piperazin-1-yl]-5-ethyl-2-methylpyrimidine
• 别名: 5-ethyl-4-[4-(ethylsulfonyl)piperazin-1-yl]-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88638467
• LogD (pH = 7.4): 1.5174406
• Log P: 1.5365075
• 摩尔折射率: 80.5257 cm^3
• 极化性: 30.715868 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: 1.07
• LOG S: -2.29
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3