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

• ChemBase ID: 344695
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCCC(=O)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCCC(=O)N)C1CCCC1
• InChI: InChI=1S/C19H26N4O4/c1-27-18-12(10-21-17(25)8-4-7-16(20)24)9-14-15(22-18)11-23(19(14)26)13-5-2-3-6-13/h9,13H,2-8,10-11H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: YCRVIPMWPSZFGG-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)pentanediamide
• IUPAC Traditional name: N'-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)pentanediamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]pentanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.942496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.084854946
• LogD (pH = 7.4): 0.08485684
• Log P: 0.08485697
• Molar Refractivity: 99.2289 cm^3
• Polarizability: 37.908443 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.68
• LOG S: -2.66
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 8