5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(furan-2-yl)pyrimidine

• ChemBase ID: 525087
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: N1(CC(Oc2c(cccc2C)C)C1)Cc1cnc(nc1)c1occc1
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C20H21N3O2/c1-14-5-3-6-15(2)19(14)25-17-12-23(13-17)11-16-9-21-20(22-10-16)18-7-4-8-24-18/h3-10,17H,11-13H2,1-2H3
• InChIKey: FDSIUNVIBNTCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(furan-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(furan-2-yl)pyrimidine
• Synonyms: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]methyl}-2-(2-furyl)pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.92
• LOG S: -3.13
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.2155724
• LogD (pH = 7.4): 3.8522153
• Log P: 3.8710814
• Molar Refractivity: 107.4028 cm^3
• Polarizability: 37.661053 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4