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

• ChemBase ID: 433152
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1CN(CCC1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C18H26N4O3/c1-4-22-11-15-14(18(22)24)8-13(17(20-15)25-3)9-19-16(23)12-6-5-7-21(2)10-12/h8,12H,4-7,9-11H2,1-3H3,(H,19,23)
• InChIKey: VWTHXYVEQAVMIK-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-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methylpiperidine-3-carboxamide
• Synonyms: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methylpiperidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -2.97
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): -2.9864767
• LogD (pH = 7.4): -1.4490498
• Log P: 0.26700756
• Molar Refractivity: 95.8201 cm^3
• Polarizability: 36.340294 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.971509
• H Acceptors: 5