2-methoxy-5-oxo-6-[3-(pyrrolidin-1-yl)propyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 517282
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCN1CCCC1
• Canonical SMILES: COc1nc2ccn(c(=O)c2cc1C#N)CCCN1CCCC1
• InChI: InChI=1S/C17H20N4O2/c1-23-16-13(12-18)11-14-15(19-16)5-10-21(17(14)22)9-4-8-20-6-2-3-7-20/h5,10-11H,2-4,6-9H2,1H3
• InChIKey: GGDMFBNTTHUKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-oxo-6-[3-(pyrrolidin-1-yl)propyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-5-oxo-6-[3-(pyrrolidin-1-yl)propyl]-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-methoxy-5-oxo-6-(3-pyrrolidin-1-ylpropyl)-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9552374
• LogD (pH = 7.4): -0.47710747
• Log P: 1.3411787
• Molar Refractivity: 88.6523 cm^3
• Polarizability: 33.10588 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.84
• LOG S: -4.17
• Polar Surface Area: 71.15 Å^2
• Rotatable Bonds: 5