4-{5-fluoro-2-[2-(propan-2-yloxy)phenyl]pyrimidin-4-yl}morpholine

• ChemBase ID: 593026
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: n1c(c(cnc1c1c(OC(C)C)cccc1)F)N1CCOCC1
• Canonical SMILES: CC(Oc1ccccc1c1ncc(c(n1)N1CCOCC1)F)C
• InChI: InChI=1S/C17H20FN3O2/c1-12(2)23-15-6-4-3-5-13(15)16-19-11-14(18)17(20-16)21-7-9-22-10-8-21/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: FRQKDCRIVVMGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-fluoro-2-[2-(propan-2-yloxy)phenyl]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 4-[5-fluoro-2-(2-isopropoxyphenyl)pyrimidin-4-yl]morpholine
• Synonyms: 4-[5-fluoro-2-(2-isopropoxyphenyl)pyrimidin-4-yl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6440096
• LogD (pH = 7.4): 3.6453974
• Log P: 3.6454153
• Molar Refractivity: 97.797 cm^3
• Polarizability: 33.151222 Å^3
• Polar Surface Area: 47.48 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: 2.43
• LOG S: -3.59
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 4