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

• ChemBase ID: 510090
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1oc(cc1)CO)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccc(o1)CO)C1CCCC1
• InChI: InChI=1S/C20H23N3O5/c1-27-19-12(9-21-18(25)17-7-6-14(11-24)28-17)8-15-16(22-19)10-23(20(15)26)13-4-2-3-5-13/h6-8,13,24H,2-5,9-11H2,1H3,(H,21,25)
• InChIKey: PVMLEFDCWRXWMQ-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)-5-(hydroxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-(hydroxymethyl)furan-2-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-(hydroxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.68943864
• LogD (pH = 7.4): 0.68944
• Log P: 0.6894406
• Molar Refractivity: 101.6672 cm^3
• Polarizability: 38.068058 Å^3
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.52
• LOG S: -2.45
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 6