(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol

• ChemBase编号: 671357
• 分子式: C12H19N3OS
• 平均质量: 253.36376
• 单一同位素质量: 253.12488324
• SMILES: N1(Cc2cnc(nc2)SC)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cnc(nc1)SC
• InChI: InChI=1S/C12H19N3OS/c1-17-12-13-6-10(7-14-12)8-15-5-3-2-4-11(15)9-16/h6-7,11,16H,2-5,8-9H2,1H3
• InChIKey: ZEVMUBUFGYWAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol
• 别名: (1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.112074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33732685
• LogD (pH = 7.4): 1.2371248
• Log P: 1.5181665
• 摩尔折射率: 72.0744 cm^3
• 极化性: 27.760195 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.19
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4