6-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 360405
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C17H17N5O2/c1-2-15-19-5-9-21(15)6-3-7-22-8-4-14-13(17(22)24)10-12(11-18)16(23)20-14/h4-5,8-10H,2-3,6-7H2,1H3,(H,20,23)
• InChIKey: TUBKHRKCTASWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.850944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1834964
• LogD (pH = 7.4): -0.40054944
• Log P: -0.30144197
• Molar Refractivity: 90.5368 cm^3
• Polarizability: 32.95745 Å^3
• Polar Surface Area: 91.02 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: -0.94
• LOG S: -2.33
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 5