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

• ChemBase ID: 859497
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)COCC)OC)CC
• Canonical SMILES: CCOCC(=O)NCc1cc2c(nc1OC)CN(C2=O)CC
• InChI: InChI=1S/C15H21N3O4/c1-4-18-8-12-11(15(18)20)6-10(14(17-12)21-3)7-16-13(19)9-22-5-2/h6H,4-5,7-9H2,1-3H3,(H,16,19)
• InChIKey: AGFQFHCQAYJPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19284126
• LogD (pH = 7.4): -0.19283977
• Log P: -0.19283932
• Molar Refractivity: 81.4498 cm^3
• Polarizability: 30.75593 Å^3
• Polar Surface Area: 80.76 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: -0.34
• LOG S: -2.46
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7