5-[1-(2-phenoxyethyl)-1H-imidazol-2-yl]-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 568973
• Molecular Formular: C20H17N5O
• Molecular Mass: 343.38188
• Monoisotopic Mass: 343.14331019
• SMILES: c1(n(ccn1)CCOc1ccccc1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)OCCn1ccnc1c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H17N5O/c1-2-6-17(7-3-1)26-13-12-25-11-10-22-20(25)16-14-23-19(24-15-16)18-8-4-5-9-21-18/h1-11,14-15H,12-13H2
• InChIKey: LLATWNLHJKLXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-phenoxyethyl)-1H-imidazol-2-yl]-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-[1-(2-phenoxyethyl)imidazol-2-yl]-2-(pyridin-2-yl)pyrimidine
• Synonyms: 5-[1-(2-phenoxyethyl)-1H-imidazol-2-yl]-2-pyridin-2-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9045806
• LogD (pH = 7.4): 3.2727895
• Log P: 3.281055
• Molar Refractivity: 119.1098 cm^3
• Polarizability: 38.90773 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -3.78
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 6