4-{5-fluoro-2-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidin-4-yl}morpholine

• ChemBase ID: 430596
• Molecular Formular: C16H18FN5O
• Molecular Mass: 315.3454232
• Monoisotopic Mass: 315.14953844
• SMILES: n1c(N2CC(C2)c2ccncc2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H18FN5O/c17-14-9-19-16(20-15(14)21-5-7-23-8-6-21)22-10-13(11-22)12-1-3-18-4-2-12/h1-4,9,13H,5-8,10-11H2
• InChIKey: CIVSSKIIWQABSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-fluoro-2-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 4-{5-fluoro-2-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidin-4-yl}morpholine
• Synonyms: 4-{5-fluoro-2-[3-(4-pyridinyl)-1-azetidinyl]-4-pyrimidinyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4504223
• LogD (pH = 7.4): 1.7424521
• Log P: 1.7471582
• Molar Refractivity: 86.3808 cm^3
• Polarizability: 31.276194 Å^3
• Polar Surface Area: 54.38 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: 1.84
• LOG S: -1.77
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 3