4-ethyl-6-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 556489
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(c3cc(ncn3)CC)CC2)cc1)C
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O2S/c1-3-16-12-18(20-14-19-16)22-10-8-21(9-11-22)13-15-4-6-17(7-5-15)25(2,23)24/h4-7,12,14H,3,8-11,13H2,1-2H3
• InChIKey: YIPXXLITJUXJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}pyrimidine
• 别名: 4-ethyl-6-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4327196
• LogD (pH = 7.4): 1.9835358
• Log P: 1.9960442
• 摩尔折射率: 101.3491 cm^3
• 极化性: 38.854362 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: 0.99
• LOG S: -1.67
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5