2,5-dioxo-6-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 317313
• Molecular Formular: C19H12N4O2S
• Molecular Mass: 360.38918
• Monoisotopic Mass: 360.06809664
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1sc(cc1)c1ncccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C19H12N4O2S/c20-10-12-9-14-15(22-18(12)24)6-8-23(19(14)25)11-13-4-5-17(26-13)16-3-1-2-7-21-16/h1-9H,11H2,(H,22,24)
• InChIKey: JFFSBXHYHFOHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-[(5-pyridin-2-yl-2-thienyl)methyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.84038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.467203
• LogD (pH = 7.4): 1.4564105
• Log P: 1.4701278
• Molar Refractivity: 98.5572 cm^3
• Polarizability: 37.539433 Å^3
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -2.42
• Polar Surface Area: 91.54 Å^2
• Rotatable Bonds: 3