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

• ChemBase编号: 493049
• 分子式: C17H30N4OS
• 平均质量: 338.5113
• 单一同位素质量: 338.2140326
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cnc(nc1)SC
• InChI: InChI=1S/C17H30N4OS/c1-17(2,3)13-21-7-6-20(12-15(21)5-8-22)11-14-9-18-16(23-4)19-10-14/h9-10,15,22H,5-8,11-13H2,1-4H3
• InChIKey: ISUGPFJLCROVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(2,2-dimethylpropyl)-4-{[2-(methylthio)-5-pyrimidinyl]methyl}-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): -0.8501347
• LogD (pH = 7.4): 0.84556633
• Log P: 2.1971838
• 摩尔折射率: 98.9902 cm^3
• 极化性: 38.49604 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: 2.6
• LOG S: -1.39
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6