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

• ChemBase ID: 470209
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cn1c(=O)cccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)Cn1ccccc1=O)C1CCCC1
• InChI: InChI=1S/C21H24N4O4/c1-29-20-14(11-22-18(26)13-24-9-5-4-8-19(24)27)10-16-17(23-20)12-25(21(16)28)15-6-2-3-7-15/h4-5,8-10,15H,2-3,6-7,11-13H2,1H3,(H,22,26)
• InChIKey: BEESROPALRABPH-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-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(2-oxopyridin-1-yl)acetamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5642332
• LogD (pH = 7.4): 0.56423503
• Log P: 0.56423515
• Molar Refractivity: 108.2953 cm^3
• Polarizability: 40.36164 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -3.49
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6