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

• ChemBase ID: 864222
• Molecular Formular: C14H22F2N4
• Molecular Mass: 284.3480864
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-butyl-4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-amine
• Synonyms: 5-butyl-4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.721973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8850942
• LogD (pH = 7.4): 3.1572526
• Log P: 3.6503184
• Molar Refractivity: 77.1491 cm^3
• Polarizability: 27.81635 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.0
• LOG S: -4.49
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4