5-[(4,4-difluoropiperidin-1-yl)methyl]-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 624839
• 分子式: C11H15F2N3S
• 平均质量: 259.3187064
• 单一同位素质量: 259.09547494
• SMILES: C1(CCN(Cc2cnc(nc2)SC)CC1)(F)F
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C11H15F2N3S/c1-17-10-14-6-9(7-15-10)8-16-4-2-11(12,13)3-5-16/h6-7H,2-5,8H2,1H3
• InChIKey: VRMZKBCRXYQHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4,4-difluoropiperidin-1-yl)methyl]-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-[(4,4-difluoropiperidin-1-yl)methyl]-2-(methylsulfanyl)pyrimidine
• 别名: 5-[(4,4-difluoropiperidin-1-yl)methyl]-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2348455
• LogD (pH = 7.4): 2.3037608
• Log P: 2.3678594
• 摩尔折射率: 65.5725 cm^3
• 极化性: 24.767874 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.39
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3