N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(2,2,3,3-tetrafluoropropoxy)acetamide

• ChemBase ID: 545618
• Molecular Formular: C14H18F4N4O3
• Molecular Mass: 366.3113328
• Monoisotopic Mass: 366.13150334
• SMILES: C(C(F)F)(F)(F)COCC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: FC(C(COCC(=O)NCc1ncnc(c1)N1CCOCC1)(F)F)F
• InChI: InChI=1S/C14H18F4N4O3/c15-13(16)14(17,18)8-25-7-12(23)19-6-10-5-11(21-9-20-10)22-1-3-24-4-2-22/h5,9,13H,1-4,6-8H2,(H,19,23)
• InChIKey: GZQNRDJFBSJGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• IUPAC Traditional name: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• Synonyms: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-(2,2,3,3-tetrafluoropropoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1503935
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5276984
• LogD (pH = 7.4): 0.5522874
• Log P: 0.55268025
• Molar Refractivity: 79.6157 cm^3
• Polarizability: 29.393705 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.72
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 7