4-[6-(morpholin-4-yl)pyrimidin-4-yl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 748553
• Molecular Formular: C13H17F3N4O2
• Molecular Mass: 318.2948896
• Monoisotopic Mass: 318.13036046
• SMILES: c1(N2CC(C(F)(F)F)OCC2)cc(N2CCOCC2)ncn1
• Canonical SMILES: FC(C1OCCN(C1)c1ncnc(c1)N1CCOCC1)(F)F
• InChI: InChI=1S/C13H17F3N4O2/c14-13(15,16)10-8-20(3-6-22-10)12-7-11(17-9-18-12)19-1-4-21-5-2-19/h7,9-10H,1-6,8H2
• InChIKey: GMMKTLPPAVAWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(morpholin-4-yl)pyrimidin-4-yl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-[6-(morpholin-4-yl)pyrimidin-4-yl]-2-(trifluoromethyl)morpholine
• Synonyms: 4-(6-morpholin-4-ylpyrimidin-4-yl)-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7791719
• LogD (pH = 7.4): 1.932768
• Log P: 2.0326006
• Molar Refractivity: 75.4758 cm^3
• Polarizability: 26.825018 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.54
• LOG S: -1.98
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 3