6-(2-methoxybutyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 841326
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(OC)CC
• Canonical SMILES: CCC(Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)OC
• InChI: InChI=1S/C14H15N3O3/c1-3-10(20-2)8-17-5-4-12-11(14(17)19)6-9(7-15)13(18)16-12/h4-6,10H,3,8H2,1-2H3,(H,16,18)
• InChIKey: NZNSWDZXRWGOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.84052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08738974
• LogD (pH = 7.4): -0.10089231
• Log P: -0.08721411
• Molar Refractivity: 74.6496 cm^3
• Polarizability: 27.33547 Å^3
• Polar Surface Area: 82.43 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: -0.76
• LOG S: -2.12
• Polar Surface Area: 87.88 Å^2
• Rotatable Bonds: 4