3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine

• ChemBase ID: 597788
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H18N4O2/c1-22-15-11(7-10-3-2-4-12(10)19-15)16(21)20-6-5-13-14(8-20)18-9-17-13/h7,9H,2-6,8H2,1H3,(H,17,18)
• InChIKey: CDGVIEJVHDYIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine
• IUPAC Traditional name: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine
• Synonyms: 5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2589094
• LogD (pH = 7.4): 0.77394754
• Log P: 0.79061675
• Molar Refractivity: 82.3497 cm^3
• Polarizability: 30.657644 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.54
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2