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

• ChemBase ID: 582014
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c(onc1)CC)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnoc1CC
• InChI: InChI=1S/C17H20N4O4/c1-4-14-12(8-19-25-14)15(22)18-7-10-6-11-13(20-16(10)24-3)9-21(5-2)17(11)23/h6,8H,4-5,7,9H2,1-3H3,(H,18,22)
• InChIKey: PGHPGWSTFDLCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.999048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56527543
• LogD (pH = 7.4): 0.5652768
• Log P: 0.5652778
• Molar Refractivity: 92.034 cm^3
• Polarizability: 33.549923 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.55
• LOG S: -2.18
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6