2-{[4-(3-hydroxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-8-ol

• ChemBase ID: 646453
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c12C(N(Cc3nc4c(O)cccc4cc3)CCc1[nH]cn2)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C22H20N4O2/c27-17-5-1-4-15(11-17)22-21-18(23-13-24-21)9-10-26(22)12-16-8-7-14-3-2-6-19(28)20(14)25-16/h1-8,11,13,22,27-28H,9-10,12H2,(H,23,24)
• InChIKey: QHRLXYIEZZJVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-hydroxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-8-ol
• IUPAC Traditional name: 2-{[4-(3-hydroxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-8-ol
• Synonyms: 2-{[4-(3-hydroxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.048483
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1069832
• LogD (pH = 7.4): 2.8464355
• Log P: 2.901731
• Molar Refractivity: 106.6622 cm^3
• Polarizability: 42.248104 Å^3
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.35
• LOG S: -2.49
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 3