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

• ChemBase ID: 742085
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)NCc1cc2c(nc1OC)CN(C2=O)CC
• InChI: InChI=1S/C18H22N4O4/c1-5-14-20-10(3)15(26-14)16(23)19-8-11-7-12-13(21-17(11)25-4)9-22(6-2)18(12)24/h7H,5-6,8-9H2,1-4H3,(H,19,23)
• InChIKey: WCGLARMFCFSWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.576616
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2955093
• LogD (pH = 7.4): 0.29551166
• Log P: 0.29551196
• Molar Refractivity: 95.1643 cm^3
• Polarizability: 35.304264 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: 0.06
• LOG S: -3.17
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6