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

• ChemBase ID: 482577
• Molecular Formular: C11H12F3N5O2
• Molecular Mass: 303.2404896
• Monoisotopic Mass: 303.09430931
• SMILES: n1c(noc1CCNc1nc(C(F)(F)F)ccn1)COC
• Canonical SMILES: COCc1noc(n1)CCNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N5O2/c1-20-6-8-18-9(21-19-8)3-5-16-10-15-4-2-7(17-10)11(12,13)14/h2,4H,3,5-6H2,1H3,(H,15,16,17)
• InChIKey: VBXZLOWZVOBPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114988
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6337827
• LogD (pH = 7.4): 1.634545
• Log P: 1.6345546
• Molar Refractivity: 68.7967 cm^3
• Polarizability: 23.870104 Å^3
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.49
• LOG S: -2.35
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 7