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

• ChemBase编号: 377723
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cnc(nc1)SC
• InChI: InChI=1S/C15H26N4OS/c1-12(2)19-6-5-18(11-14(19)4-7-20)10-13-8-16-15(21-3)17-9-13/h8-9,12,14,20H,4-7,10-11H2,1-3H3
• InChIKey: NDKXDDXJUGBJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-isopropyl-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-isopropyl-4-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5661839
• LogD (pH = 7.4): 0.17614324
• Log P: 1.3482628
• 摩尔折射率: 90.0153 cm^3
• 极化性: 34.811306 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -0.43
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4