N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 718948
• Molecular Formular: C13H14F3N5O2
• Molecular Mass: 329.2777696
• Monoisotopic Mass: 329.10995937
• SMILES: n1c(onc1CCNc1nc(C(F)(F)F)ccn1)C1OCCC1
• Canonical SMILES: FC(c1ccnc(n1)NCCc1noc(n1)C1CCCO1)(F)F
• InChI: InChI=1S/C13H14F3N5O2/c14-13(15,16)9-3-5-17-12(19-9)18-6-4-10-20-11(23-21-10)8-2-1-7-22-8/h3,5,8H,1-2,4,6-7H2,(H,17,18,19)
• InChIKey: VBUROVHRIPYCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.135971
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1835675
• LogD (pH = 7.4): 2.1843302
• Log P: 2.18434
• Molar Refractivity: 76.083 cm^3
• Polarizability: 26.764805 Å^3
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.33
• LOG S: -3.22
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 6