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

• ChemBase编号: 315761
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cnc(nc2)SC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cnc(nc1)SC
• InChI: InChI=1S/C20H28N4OS/c1-16-5-3-4-6-18(16)14-24-9-8-23(15-19(24)7-10-25)13-17-11-21-20(26-2)22-12-17/h3-6,11-12,19,25H,7-10,13-15H2,1-2H3
• InChIKey: KNYLDDGDGRPFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-methylbenzyl)-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): 0.07574493
• LogD (pH = 7.4): 1.8462592
• Log P: 2.8127742
• 摩尔折射率: 110.5017 cm^3
• 极化性: 42.49302 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: 2.97
• LOG S: -1.5
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6