N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,8-naphthyridine-2-carboxamide

• ChemBase ID: 556072
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1nc2ncccc2cc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C20H19N5O3/c1-3-25-11-16-14(20(25)27)9-13(19(24-16)28-2)10-22-18(26)15-7-6-12-5-4-8-21-17(12)23-15/h4-9H,3,10-11H2,1-2H3,(H,22,26)
• InChIKey: KUKRTPFPVYPCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,8-naphthyridine-2-carboxamide
• IUPAC Traditional name: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,8-naphthyridine-2-carboxamide
• Synonyms: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1,8-naphthyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.845516
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1294817
• LogD (pH = 7.4): 1.1294856
• Log P: 1.1294858
• Molar Refractivity: 103.8835 cm^3
• Polarizability: 38.91989 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.59
• LOG S: -2.46
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 5