2-methyl-6-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 521438
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2cc(SC)ccc2)CCC1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H23N3OS/c1-13-19-17(10-18(22)20-13)15-6-4-8-21(12-15)11-14-5-3-7-16(9-14)23-2/h3,5,7,9-10,15H,4,6,8,11-12H2,1-2H3,(H,19,20,22)
• InChIKey: JIQVSACUNBPJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[3-(methylthio)benzyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.673252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.384287
• LogD (pH = 7.4): 3.1752768
• Log P: 4.055927
• 摩尔折射率: 97.1764 cm^3
• 极化性: 37.156082 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: 1.68
• LOG S: -2.03
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4