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

• ChemBase ID: 430303
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(c(oc2c1cccc2)CC)CN1C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: CCc1oc2c(c1CN1CCc3c(C1c1cccnc1)nc[nH]3)cccc2
• InChI: InChI=1S/C22H22N4O/c1-2-19-17(16-7-3-4-8-20(16)27-19)13-26-11-9-18-21(25-14-24-18)22(26)15-6-5-10-23-12-15/h3-8,10,12,14,22H,2,9,11,13H2,1H3,(H,24,25)
• InChIKey: QZOYFQXZKSEPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9382925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4767438
• LogD (pH = 7.4): 2.77766
• Log P: 2.9332697
• Molar Refractivity: 105.6592 cm^3
• Polarizability: 41.51688 Å^3
• Polar Surface Area: 57.95 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: 2.39
• LOG S: -1.55
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4