4-{5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase ID: 426381
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C22H22N4O/c1-14-3-4-19-17(11-14)15(2)20(27-19)12-26-10-7-18-21(25-13-24-18)22(26)16-5-8-23-9-6-16/h3-6,8-9,11,13,22H,7,10,12H2,1-2H3,(H,24,25)
• InChIKey: BFDVLXITFDIJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.93891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8281792
• LogD (pH = 7.4): 3.0361004
• Log P: 3.15803
• Molar Refractivity: 105.9454 cm^3
• Polarizability: 41.436626 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -1.49
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3