2-(2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)ethan-1-ol

• ChemBase ID: 832850
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: n1(c(c2cnc(nc2)c2c(C)cccc2)ncc1)c1c(CCO)cccc1
• Canonical SMILES: OCCc1ccccc1n1ccnc1c1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C22H20N4O/c1-16-6-2-4-8-19(16)21-24-14-18(15-25-21)22-23-11-12-26(22)20-9-5-3-7-17(20)10-13-27/h2-9,11-12,14-15,27H,10,13H2,1H3
• InChIKey: BNRWAKKBJCZDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]imidazol-1-yl}phenyl)ethanol
• Synonyms: 2-(2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.860501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9518602
• LogD (pH = 7.4): 4.1896343
• Log P: 4.1939163
• Molar Refractivity: 137.7955 cm^3
• Polarizability: 42.22893 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -5.32
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5