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

• ChemBase编号: 605992
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C19H32N4OS/c1-25-19-20-11-17(12-21-19)13-22-8-9-23(18(15-22)7-10-24)14-16-5-3-2-4-6-16/h11-12,16,18,24H,2-10,13-15H2,1H3
• InChIKey: KGLTZPVJKIZBCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5991306
• LogD (pH = 7.4): 0.8915555
• Log P: 2.689163
• 摩尔折射率: 106.5929 cm^3
• 极化性: 41.451035 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -1.73
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6