2-{1-[(3,4-difluorophenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 646642
• 分子式: C19H24F2N4OS
• 平均质量: 394.4818664
• 单一同位素质量: 394.16388885
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cnc(nc1)SC
• InChI: InChI=1S/C19H24F2N4OS/c1-27-19-22-9-15(10-23-19)11-24-5-6-25(16(13-24)4-7-26)12-14-2-3-17(20)18(21)8-14/h2-3,8-10,16,26H,4-7,11-13H2,1H3
• InChIKey: URKUOOXSVIUQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(3,4-difluorobenzyl)-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): 1.1358594
• LogD (pH = 7.4): 2.456293
• Log P: 2.5847569
• 摩尔折射率: 105.8933 cm^3
• 极化性: 40.0673 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: 2.74
• LOG S: -1.95
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6