2-{[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methylpyrazine

• ChemBase ID: 455522
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2ncc(nc2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C21H22N6/c1-4-18-25-15(3)19(26-18)21-20(16-8-6-5-7-9-16)24-13-27(21)12-17-11-22-14(2)10-23-17/h5-11,13H,4,12H2,1-3H3,(H,25,26)
• InChIKey: MEYRIOASYQHQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methylpyrazine
• IUPAC Traditional name: 2-{[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]methyl}-5-methylpyrazine
• Synonyms: 2-ethyl-5-methyl-3'-[(5-methylpyrazin-2-yl)methyl]-5'-phenyl-3H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.369225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9917048
• LogD (pH = 7.4): 1.8969152
• Log P: 1.9372262
• Molar Refractivity: 104.5469 cm^3
• Polarizability: 42.604065 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.81
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5