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

• ChemBase ID: 506495
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CNC(=O)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CNC(=O)C)C1CCCC1
• InChI: InChI=1S/C18H24N4O4/c1-11(23)19-9-16(24)20-8-12-7-14-15(21-17(12)26-2)10-22(18(14)25)13-5-3-4-6-13/h7,13H,3-6,8-10H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: BXCSQQZEJXAFGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-acetamidoacetamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-acetamidoacetamide
• Synonyms: 2-(acetylamino)-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.218343
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4829171
• LogD (pH = 7.4): -0.48292094
• Log P: -0.48291507
• Molar Refractivity: 94.7159 cm^3
• Polarizability: 36.078377 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.41
• LOG S: -2.79
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6