3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,6-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 745777
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H18N4O2/c1-11-3-4-16-12(7-11)17(23)13(8-21(16)2)18(24)22-6-5-14-15(9-22)20-10-19-14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,20)
• InChIKey: GKGHNRLMCBBCLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,6-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,6-dimethylquinolin-4-one
• Synonyms: 1,6-dimethyl-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4144099
• LogD (pH = 7.4): 0.92893684
• Log P: 0.9455995
• Molar Refractivity: 92.3273 cm^3
• Polarizability: 33.933407 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.19
• LOG S: -3.02
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 1