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

• ChemBase ID: 770005
• Molecular Formular: C15H13F3N6O
• Molecular Mass: 350.2985296
• Monoisotopic Mass: 350.11029373
• SMILES: n1c(noc1CNc1nc(ccn1)CCC(F)(F)F)c1cnccc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1onc(n1)c1cccnc1)(F)F
• InChI: InChI=1S/C15H13F3N6O/c16-15(17,18)5-3-11-4-7-20-14(22-11)21-9-12-23-13(24-25-12)10-2-1-6-19-8-10/h1-2,4,6-8H,3,5,9H2,(H,20,21,22)
• InChIKey: WPPGTDJSPGVDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 2.38
• LOG S: -3.79
• Polar Surface Area: 89.62 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.25069
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3648117
• LogD (pH = 7.4): 2.383341
• Log P: 2.3835812
• Molar Refractivity: 95.2747 cm^3
• Polarizability: 30.44607 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 7