6-[4-(azepan-1-yl)butyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 723396
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCCN1CCCCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCCN1CCCCCC1
• InChI: InChI=1S/C19H24N4O2/c20-14-15-13-16-17(21-18(15)24)7-12-23(19(16)25)11-6-5-10-22-8-3-1-2-4-9-22/h7,12-13H,1-6,8-11H2,(H,21,24)
• InChIKey: QBHWDSBJJXWUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(azepan-1-yl)butyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[4-(azepan-1-yl)butyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-(4-azepan-1-ylbutyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.826824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5438778
• LogD (pH = 7.4): -1.6092165
• Log P: -0.1678813
• Molar Refractivity: 98.9354 cm^3
• Polarizability: 36.605225 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.67
• Polar Surface Area: 81.89 Å^2
• Rotatable Bonds: 5