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

• ChemBase编号: 347394
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2cnc(nc2)SC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cnc(nc1)SC
• InChI: InChI=1S/C19H25FN4OS/c1-26-19-21-10-15(11-22-19)12-23-7-8-24(17(14-23)6-9-25)13-16-4-2-3-5-18(16)20/h2-5,10-11,17,25H,6-9,12-14H2,1H3
• InChIKey: FSFXXJZAGZCNAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6918682
• LogD (pH = 7.4): 2.209627
• Log P: 2.4420547
• 摩尔折射率: 105.6769 cm^3
• 极化性: 40.374958 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: 2.67
• LOG S: -1.3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6