N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)benzamide

• ChemBase ID: 667643
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1ccccc1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C23H22N4O3/c1-30-22-17(14-25-21(28)16-7-3-2-4-8-16)13-19-20(26-22)15-27(23(19)29)12-10-18-9-5-6-11-24-18/h2-9,11,13H,10,12,14-15H2,1H3,(H,25,28)
• InChIKey: NQVKIFDRHTXOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)benzamide
• IUPAC Traditional name: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)benzamide
• Synonyms: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9031522
• LogD (pH = 7.4): 1.9465414
• Log P: 1.947126
• Molar Refractivity: 112.8026 cm^3
• Polarizability: 42.544033 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -2.26
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7