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

• ChemBase编号: 610527
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: c1(ncc(c(n1)CC)C)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C14H24N4O2S/c1-4-13-12(2)11-15-14(16-13)18-7-5-17(6-8-18)9-10-21(3,19)20/h11H,4-10H2,1-3H3
• InChIKey: PKNHWUAOZKNEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-[4-(2-methanesulfonylethyl)piperazin-1-yl]-5-methylpyrimidine
• IUPAC传统名: 4-ethyl-2-[4-(2-methanesulfonylethyl)piperazin-1-yl]-5-methylpyrimidine
• 别名: 4-ethyl-5-methyl-2-{4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.44741786
• LogD (pH = 7.4): 0.70422214
• Log P: 0.7087048
• 摩尔折射率: 85.474 cm^3
• 极化性: 32.931282 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.07
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5