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

• ChemBase ID: 533368
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cnccc2)oc2c(c1)cccc2
• Canonical SMILES: c1ccc(cn1)CN1CCc2c(C1c1cc3c(o1)cccc3)nc[nH]2
• InChI: InChI=1S/C20H18N4O/c1-2-6-17-15(5-1)10-18(25-17)20-19-16(22-13-23-19)7-9-24(20)12-14-4-3-8-21-11-14/h1-6,8,10-11,13,20H,7,9,12H2,(H,22,23)
• InChIKey: VPUATVMLOSFKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.91339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0384387
• LogD (pH = 7.4): 2.0548732
• Log P: 2.1311872
• Molar Refractivity: 95.863 cm^3
• Polarizability: 37.90695 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: 1.38
• LOG S: -0.48
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3