2-ethyl-4-{1-[2-(2-fluorophenoxy)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase ID: 516501
• Molecular Formular: C17H17FN4O
• Molecular Mass: 312.3414832
• Monoisotopic Mass: 312.1386394
• SMILES: c1(n(ccn1)CCOc1c(F)cccc1)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1nccn1CCOc1ccccc1F
• InChI: InChI=1S/C17H17FN4O/c1-2-16-19-8-7-14(21-16)17-20-9-10-22(17)11-12-23-15-6-4-3-5-13(15)18/h3-10H,2,11-12H2,1H3
• InChIKey: APVSKVMQYWBUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-{1-[2-(2-fluorophenoxy)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC Traditional name: 2-ethyl-4-{1-[2-(2-fluorophenoxy)ethyl]imidazol-2-yl}pyrimidine
• Synonyms: 2-ethyl-4-{1-[2-(2-fluorophenoxy)ethyl]-1H-imidazol-2-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4655316
• LogD (pH = 7.4): 3.4673994
• Log P: 3.4674232
• Molar Refractivity: 95.3233 cm^3
• Polarizability: 32.767193 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.81
• LOG S: -3.88