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

• ChemBase ID: 776516
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1ncc(nc1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C17H19N5O3/c1-4-22-9-14-12(17(22)24)5-11(16(21-14)25-3)7-20-15(23)13-8-18-10(2)6-19-13/h5-6,8H,4,7,9H2,1-3H3,(H,20,23)
• InChIKey: DCWWAONTTRRSPZ-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)-5-methylpyrazine-2-carboxamide
• IUPAC Traditional name: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• Synonyms: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-methylpyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.524782
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4394791
• LogD (pH = 7.4): -0.439476
• Log P: -0.43947566
• Molar Refractivity: 90.824 cm^3
• Polarizability: 33.897724 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: 0.49
• LOG S: -2.11
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 5