5-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)-1H-imidazole

• ChemBase ID: 570335
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)Cc1n(cnc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1cncn1CC(C)C
• InChI: InChI=1S/C21H27N5O/c1-15(2)11-26-14-22-10-17(26)12-25-8-7-19-20(13-25)24-21(23-19)16-5-4-6-18(9-16)27-3/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3,(H,23,24)
• InChIKey: FGRGXEOJEXDUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)-1H-imidazole
• IUPAC Traditional name: 5-{[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)imidazole
• Synonyms: 5-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.192282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7136308
• LogD (pH = 7.4): 2.3351548
• Log P: 2.4699152
• Molar Refractivity: 117.9814 cm^3
• Polarizability: 41.704933 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -2.83
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6