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

• ChemBase编号: 598185
• 分子式: C17H24N4OS2
• 平均质量: 364.52866
• 单一同位素质量: 364.13915341
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C17H24N4OS2/c1-23-17-18-9-14(10-19-17)11-20-5-6-21(15(12-20)4-7-22)13-16-3-2-8-24-16/h2-3,8-10,15,22H,4-7,11-13H2,1H3
• InChIKey: KVTBHSLHPQJAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(methylthio)-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): -0.22042838
• LogD (pH = 7.4): 1.539414
• Log P: 2.2122343
• 摩尔折射率: 102.3504 cm^3
• 极化性: 39.374844 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: 2.17
• LOG S: -1.31
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6