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

• ChemBase ID: 452040
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1nc(ccc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cccc(n1)C)C1CCCC1
• InChI: InChI=1S/C21H24N4O3/c1-13-6-5-9-17(23-13)19(26)22-11-14-10-16-18(24-20(14)28-2)12-25(21(16)27)15-7-3-4-8-15/h5-6,9-10,15H,3-4,7-8,11-12H2,1-2H3,(H,22,26)
• InChIKey: DXGVQIMHNYXVFE-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)-6-methylpyridine-2-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-methylpyridine-2-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6-methylpyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.879183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7759926
• LogD (pH = 7.4): 1.7760893
• Log P: 1.7760907
• Molar Refractivity: 104.6455 cm^3
• Polarizability: 39.539135 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.54
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5