4-[3-(3-ethylphenoxy)azetidin-1-yl]pyrimidine

• ChemBase ID: 423003
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: N1(c2ncncc2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)c1ccncn1
• InChI: InChI=1S/C15H17N3O/c1-2-12-4-3-5-13(8-12)19-14-9-18(10-14)15-6-7-16-11-17-15/h3-8,11,14H,2,9-10H2,1H3
• InChIKey: AHIHRMWRGNCJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-ethylphenoxy)azetidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-[3-(3-ethylphenoxy)azetidin-1-yl]pyrimidine
• Synonyms: 4-[3-(3-ethylphenoxy)azetidin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0654066
• LogD (pH = 7.4): 3.2397268
• Log P: 3.2425187
• Molar Refractivity: 75.36 cm^3
• Polarizability: 28.344795 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: 2.29
• LOG S: -3.37
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4