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

• ChemBase ID: 536630
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c12c(=O)n(CC(N3CCCCCC3)c3ccccc3)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C23H24N4O2/c24-15-18-14-19-20(25-22(18)28)10-13-27(23(19)29)16-21(17-8-4-3-5-9-17)26-11-6-1-2-7-12-26/h3-5,8-10,13-14,21H,1-2,6-7,11-12,16H2,(H,25,28)
• InChIKey: ZGJIRIRVJVWSQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.676235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1457392
• LogD (pH = 7.4): 0.36540467
• Log P: 1.4312496
• Molar Refractivity: 113.7082 cm^3
• Polarizability: 42.506985 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: 1.85
• LOG S: -3.88
• Polar Surface Area: 81.89 Å^2
• Rotatable Bonds: 4