6-(1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 557493
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1c(cc(nc1C)C1CCN(Cc2cnc(nc2)SCCCC)CC1)O
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H27N5OS/c1-3-4-9-26-19-20-11-15(12-21-19)13-24-7-5-16(6-8-24)17-10-18(25)23-14(2)22-17/h10-12,16H,3-9,13H2,1-2H3,(H,22,23,25)
• InChIKey: CZUVXAQQQCWFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• 别名: 6-(1-{[2-(butylthio)pyrimidin-5-yl]methyl}piperidin-4-yl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.693487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9810692
• LogD (pH = 7.4): 3.4884102
• Log P: 3.7119215
• 摩尔折射率: 107.8635 cm^3
• 极化性: 40.92338 Å^3
• 极化表面积: 75.03 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.91
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 7