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

• ChemBase ID: 735693
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(NC(=O)C)(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(NC(=O)C)(C)C)C1CCCC1
• InChI: InChI=1S/C20H28N4O4/c1-12(25)23-20(2,3)19(27)21-10-13-9-15-16(22-17(13)28-4)11-24(18(15)26)14-7-5-6-8-14/h9,14H,5-8,10-11H2,1-4H3,(H,21,27)(H,23,25)
• InChIKey: SJBOYEAZENQTEU-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-acetamido-2-methylpropanamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-acetamido-2-methylpropanamide
• Synonyms: 2-(acetylamino)-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.902381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5186129
• LogD (pH = 7.4): 0.5186029
• Log P: 0.51861507
• Molar Refractivity: 103.9231 cm^3
• Polarizability: 39.739815 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: 0.28
• LOG S: -3.58
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6