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

• ChemBase ID: 550270
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1OCCOC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C1COCCO1
• InChI: InChI=1S/C16H21N3O5/c1-3-19-8-12-11(16(19)21)6-10(15(18-12)22-2)7-17-14(20)13-9-23-4-5-24-13/h6,13H,3-5,7-9H2,1-2H3,(H,17,20)
• InChIKey: FAZDKSYMYKULTG-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)-1,4-dioxane-2-carboxamide
• IUPAC Traditional name: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,4-dioxane-2-carboxamide
• Synonyms: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1,4-dioxane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098712
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5561934
• LogD (pH = 7.4): -0.5561922
• Log P: -0.55619144
• Molar Refractivity: 85.521 cm^3
• Polarizability: 32.610973 Å^3
• Polar Surface Area: 89.99 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: -0.94
• LOG S: -2.15
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 5