N-(2-chloro-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)-2-methoxyacetamide

• ChemBase ID: 487676
• Molecular Formular: C16H14ClN3O3
• Molecular Mass: 331.75366
• Monoisotopic Mass: 331.072369
• SMILES: N1(C(=O)c2c(C1)nccc2)c1cc(c(NC(=O)COC)cc1)Cl
• Canonical SMILES: COCC(=O)Nc1ccc(cc1Cl)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C16H14ClN3O3/c1-23-9-15(21)19-13-5-4-10(7-12(13)17)20-8-14-11(16(20)22)3-2-6-18-14/h2-7H,8-9H2,1H3,(H,19,21)
• InChIKey: IWBBCQSBIKDDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)-2-methoxyacetamide
• IUPAC Traditional name: N-(2-chloro-4-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)-2-methoxyacetamide
• Synonyms: N-[2-chloro-4-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.869528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2114152
• LogD (pH = 7.4): 1.2118374
• Log P: 1.211857
• Molar Refractivity: 86.7041 cm^3
• Polarizability: 32.504257 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.36
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4