N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 599802
• Molecular Formular: C15H13F3N4O2
• Molecular Mass: 338.2845296
• Monoisotopic Mass: 338.09906034
• SMILES: c1(cc(no1)CNc1nc(ccn1)CCC(F)(F)F)c1occc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1noc(c1)c1ccco1)(F)F
• InChI: InChI=1S/C15H13F3N4O2/c16-15(17,18)5-3-10-4-6-19-14(21-10)20-9-11-8-13(24-22-11)12-2-1-7-23-12/h1-2,4,6-8H,3,5,9H2,(H,19,20,21)
• InChIKey: DABPFIRSDOLXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.998585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4521766
• LogD (pH = 7.4): 2.4657235
• Log P: 2.4658995
• Molar Refractivity: 80.4018 cm^3
• Polarizability: 29.726227 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -3.47
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 6