4-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-5,6-dimethylpyrimidine

• ChemBase ID: 398361
• Molecular Formular: C16H18FN3O
• Molecular Mass: 287.3320232
• Monoisotopic Mass: 287.14339043
• SMILES: N1(c2c(c(ncn2)C)C)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1COC1CN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C16H18FN3O/c1-11-12(2)18-10-19-16(11)20-7-14(8-20)21-9-13-5-3-4-6-15(13)17/h3-6,10,14H,7-9H2,1-2H3
• InChIKey: GNPSOJHMVYNEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-5,6-dimethylpyrimidine
• IUPAC Traditional name: 4-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-5,6-dimethylpyrimidine
• Synonyms: 4-{3-[(2-fluorobenzyl)oxy]azetidin-1-yl}-5,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.659844
• LogD (pH = 7.4): 3.0955925
• Log P: 3.1054702
• Molar Refractivity: 80.6708 cm^3
• Polarizability: 29.79084 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.57
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4