2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase ID: 780284
• Molecular Formular: C15H19F3N6O
• Molecular Mass: 356.3461696
• Monoisotopic Mass: 356.15724392
• SMILES: n1c(noc1C)CN1CCN(c2nc(ccn2)CCC(F)(F)F)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N6O/c1-11-20-13(22-25-11)10-23-6-8-24(9-7-23)14-19-5-3-12(21-14)2-4-15(16,17)18/h3,5H,2,4,6-10H2,1H3
• InChIKey: ZCHVVBSJMCTPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC Traditional name: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• Synonyms: 2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1599143
• LogD (pH = 7.4): 2.2459295
• Log P: 2.247142
• Molar Refractivity: 86.9298 cm^3
• Polarizability: 31.043509 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.02
• LOG S: -2.52
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 5