2-(1-cyclohexyl-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 559195
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C18H30N4OS/c1-24-18-19-11-15(12-20-18)13-21-8-9-22(17(14-21)7-10-23)16-5-3-2-4-6-16/h11-12,16-17,23H,2-10,13-14H2,1H3
• InChIKey: OKJFSCCXTZTODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclohexyl-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclohexyl-4-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9153301
• LogD (pH = 7.4): 0.5735999
• Log P: 2.3741503
• 摩尔折射率: 101.8621 cm^3
• 极化性: 39.608383 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -1.59
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5