3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 733825
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C1c2nc[nH]c2CCN1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H14N4O/c20-15-10(7-9-3-1-2-4-11(9)19-15)13-14-12(5-6-16-13)17-8-18-14/h1-4,7-8,13,16H,5-6H2,(H,17,18)(H,19,20)
• InChIKey: GMHPESVXKLFOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.828869
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.57596767
• LogD (pH = 7.4): 0.53908616
• Log P: 0.6682397
• Molar Refractivity: 77.9311 cm^3
• Polarizability: 28.798094 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.58
• LOG S: -1.96
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 1