6-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 394198
• Molecular Formular: C14H11N5O2S
• Molecular Mass: 313.33444
• Monoisotopic Mass: 313.06334562
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C14H11N5O2S/c1-2-11-17-18-12(22-11)7-19-4-3-10-9(14(19)21)5-8(6-15)13(20)16-10/h3-5H,2,7H2,1H3,(H,16,20)
• InChIKey: WZZCYYSNAWKGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5832273
• LogD (pH = 7.4): -0.5967335
• Log P: -0.5830498
• Molar Refractivity: 83.0017 cm^3
• Polarizability: 29.462383 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.12
• LOG S: -2.1
• Polar Surface Area: 104.43 Å^2
• Rotatable Bonds: 3