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

• ChemBase ID: 552315
• Molecular Formular: C13H16F3N5O
• Molecular Mass: 315.2942496
• Monoisotopic Mass: 315.13069482
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C13H16F3N5O/c1-3-10-19-20-11(22-10)8-21(2)12-17-7-5-9(18-12)4-6-13(14,15)16/h5,7H,3-4,6,8H2,1-2H3
• InChIKey: XPBIWRVFAJKPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8967738
• LogD (pH = 7.4): 1.9057655
• Log P: 1.9058814
• Molar Refractivity: 75.6324 cm^3
• Polarizability: 26.606848 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -3.49
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 6