5-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}pyrimidine

• ChemBase ID: 607075
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: n1cn(cc1)CCOc1c(c2cncnc2)cccc1
• Canonical SMILES: c1ncc(cn1)c1ccccc1OCCn1cncc1
• InChI: InChI=1S/C15H14N4O/c1-2-4-15(20-8-7-19-6-5-16-12-19)14(3-1)13-9-17-11-18-10-13/h1-6,9-12H,7-8H2
• InChIKey: BQLGIYXKWSRSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}pyrimidine
• IUPAC Traditional name: 5-{2-[2-(imidazol-1-yl)ethoxy]phenyl}pyrimidine
• Synonyms: 5-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.91541743
• LogD (pH = 7.4): 1.3798785
• Log P: 1.4462165
• Molar Refractivity: 76.2622 cm^3
• Polarizability: 30.190407 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -1.88
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5