5-butyl-4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 864222
• 分子式: C14H22F2N4
• 平均质量: 284.3480864
• 单一同位素质量: 284.18125316
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCC(CC1)(F)F
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(CC1)(F)F)N
• InChI: InChI=1S/C14H22F2N4/c1-3-4-5-11-10(2)18-13(17)19-12(11)20-8-6-14(15,16)7-9-20/h3-9H2,1-2H3,(H2,17,18,19)
• InChIKey: WKSVXWJGGVDMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 5-butyl-4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 5-butyl-4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.721973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8850942
• LogD (pH = 7.4): 3.1572526
• Log P: 3.6503184
• 摩尔折射率: 77.1491 cm^3
• 极化性: 27.81635 Å^3
• 极化表面积: 55.04 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: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.49
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4