4-(4-propylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase ID: 491963
• Molecular Formular: C13H16F3N3O2
• Molecular Mass: 303.2802496
• Monoisotopic Mass: 303.11946143
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2/c1-2-3-10-9(6-17-8-18-10)12(20)19-4-5-21-11(7-19)13(14,15)16/h6,8,11H,2-5,7H2,1H3
• InChIKey: RBUXDWHVWWZQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-propylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-(4-propylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine
• Synonyms: 4-[(4-propylpyrimidin-5-yl)carbonyl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4205494
• LogD (pH = 7.4): 1.4205652
• Log P: 1.4205654
• Molar Refractivity: 69.6083 cm^3
• Polarizability: 25.491514 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.51
• LOG S: -1.85
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4