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

• ChemBase ID: 817958
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1nc(CO)ccc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cccc(n1)CO
• InChI: InChI=1S/C18H20N4O4/c1-3-22-9-15-13(18(22)25)7-11(17(21-15)26-2)8-19-16(24)14-6-4-5-12(10-23)20-14/h4-7,23H,3,8-10H2,1-2H3,(H,19,24)
• InChIKey: DKBTXALYDAJRDS-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)-6-(hydroxymethyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-(hydroxymethyl)pyridine-2-carboxamide
• Synonyms: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6-(hydroxymethyl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.65602
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.039059978
• LogD (pH = 7.4): -0.03905162
• Log P: -0.039051276
• Molar Refractivity: 94.6831 cm^3
• Polarizability: 35.48051 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.78
• LOG S: -2.44
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 6