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

• ChemBase ID: 656488
• Molecular Formular: C20H21ClN4O3
• Molecular Mass: 400.85874
• Monoisotopic Mass: 400.13021823
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc(Cl)cnc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cncc(c1)Cl)C1CCCC1
• InChI: InChI=1S/C20H21ClN4O3/c1-28-19-13(9-23-18(26)12-6-14(21)10-22-8-12)7-16-17(24-19)11-25(20(16)27)15-4-2-3-5-15/h6-8,10,15H,2-5,9,11H2,1H3,(H,23,26)
• InChIKey: PRQFNNUEASGYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8628333
• LogD (pH = 7.4): 1.8629133
• Log P: 1.8629149
• Molar Refractivity: 105.2308 cm^3
• Polarizability: 39.70362 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: 2.68
• LOG S: -4.41
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5