3-[5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-2-methoxyquinoline

• ChemBase ID: 609141
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cocc2)c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1C1N(CCc2c1nc[nH]2)Cc1cocc1
• InChI: InChI=1S/C21H20N4O2/c1-26-21-16(10-15-4-2-3-5-17(15)24-21)20-19-18(22-13-23-19)6-8-25(20)11-14-7-9-27-12-14/h2-5,7,9-10,12-13,20H,6,8,11H2,1H3,(H,22,23)
• InChIKey: UEPVTIKXIZNTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-2-methoxyquinoline
• IUPAC Traditional name: 3-[5-(furan-3-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-2-methoxyquinoline
• Synonyms: 3-[5-(3-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]-2-methoxyquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1471438
• LogD (pH = 7.4): 2.9531167
• Log P: 3.0044215
• Molar Refractivity: 102.5127 cm^3
• Polarizability: 40.407516 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -2.47
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 4