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

• ChemBase编号: 551283
• 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)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C17H24N4OS2/c1-23-17-18-8-15(9-19-17)10-20-4-5-21(16(12-20)2-6-22)11-14-3-7-24-13-14/h3,7-9,13,16,22H,2,4-6,10-12H2,1H3
• InChIKey: DGXCLQACCLKNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(methylthio)-5-pyrimidinyl]methyl}-1-(3-thienylmethyl)-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): -0.14430277
• LogD (pH = 7.4): 1.5731705
• Log P: 2.079795
• 摩尔折射率: 102.5663 cm^3
• 极化性: 39.372215 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: -1.28
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6