6-[3-(dimethylamino)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 689208
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCN(C)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCN(C)C
• InChI: InChI=1S/C14H16N4O2/c1-17(2)5-3-6-18-7-4-12-11(14(18)20)8-10(9-15)13(19)16-12/h4,7-8H,3,5-6H2,1-2H3,(H,16,19)
• InChIKey: QAQAUJATIQUJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(dimethylamino)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[3-(dimethylamino)propyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[3-(dimethylamino)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.710333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.205955
• LogD (pH = 7.4): -2.7547224
• Log P: -1.6509808
• Molar Refractivity: 77.5478 cm^3
• Polarizability: 28.141256 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.27
• LOG S: -1.68
• Polar Surface Area: 81.89 Å^2
• Rotatable Bonds: 4