2,5-dioxo-6-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 573180
• Molecular Formular: C18H12N6O2S
• Molecular Mass: 376.39188
• Monoisotopic Mass: 376.07424465
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc(sc1)c1nccnc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C18H12N6O2S/c19-8-11-7-13-14(23-16(11)25)2-6-24(18(13)26)5-1-12-10-27-17(22-12)15-9-20-3-4-21-15/h2-4,6-7,9-10H,1,5H2,(H,23,25)
• InChIKey: BEDDPWVQXHDTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840569
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3024862
• LogD (pH = 7.4): -0.3159865
• Log P: -0.30230978
• Molar Refractivity: 109.0773 cm^3
• Polarizability: 37.00262 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.1
• LOG S: -3.43
• Polar Surface Area: 117.32 Å^2
• Rotatable Bonds: 4