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

• ChemBase编号: 755728
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C20H28N4OS/c1-26-20-21-13-18(14-22-20)15-23-10-11-24(19(16-23)8-12-25)9-7-17-5-3-2-4-6-17/h2-6,13-14,19,25H,7-12,15-16H2,1H3
• InChIKey: SJQKJTIPZSNDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1-(2-phenylethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1-(2-phenylethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(methylthio)-5-pyrimidinyl]methyl}-1-(2-phenylethyl)-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): -0.1738669
• LogD (pH = 7.4): 1.5945024
• Log P: 2.5880141
• 摩尔折射率: 110.2155 cm^3
• 极化性: 42.495876 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -1.86
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7