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

• ChemBase编号: 568515
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: N1(C(CN(Cc2cnc(nc2)c2c(C)cccc2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C23H28N4OS/c1-18-5-2-3-7-22(18)23-24-13-19(14-25-23)15-26-9-10-27(20(16-26)8-11-28)17-21-6-4-12-29-21/h2-7,12-14,20,28H,8-11,15-17H2,1H3
• InChIKey: UULAANLSAHAROC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2408538
• LogD (pH = 7.4): 3.018389
• Log P: 3.7359512
• 摩尔折射率: 130.0978 cm^3
• 极化性: 46.50456 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: 3.27
• LOG S: -2.38
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7