2-(3-{[methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})amino]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 550818
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(ncc(CN(CC2CN(CCC2)CCO)C)cn1)SC
• Canonical SMILES: OCCN1CCCC(C1)CN(Cc1cnc(nc1)SC)C
• InChI: InChI=1S/C15H26N4OS/c1-18(11-14-8-16-15(21-2)17-9-14)10-13-4-3-5-19(12-13)6-7-20/h8-9,13,20H,3-7,10-12H2,1-2H3
• InChIKey: MCAUPYHLGRBNCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})amino]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{[methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})amino]methyl}piperidin-1-yl)ethanol
• 别名: 2-{3-[(methyl{[2-(methylthio)pyrimidin-5-yl]methyl}amino)methyl]piperidin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6001096
• LogD (pH = 7.4): -0.9903559
• Log P: 1.136997
• 摩尔折射率: 90.4325 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.59
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7