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

• ChemBase ID: 506894
• Molecular Formular: C15H13N5O2S
• Molecular Mass: 327.36102
• Monoisotopic Mass: 327.07899568
• SMILES: c12c(=O)n(Cc3c(nns3)C(C)C)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1snnc1C(C)C
• InChI: InChI=1S/C15H13N5O2S/c1-8(2)13-12(23-19-18-13)7-20-4-3-11-10(15(20)22)5-9(6-16)14(21)17-11/h3-5,8H,7H2,1-2H3,(H,17,21)
• InChIKey: TUBFNOLDOUTJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 0.84120643
• Molar Refractivity: 87.1509 cm^3
• Polarizability: 31.297646 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.840377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.84103
• LogD (pH = 7.4): 0.82752377

供应商提供(Chembridge)

• Log P: 0.05
• LOG S: -3.21
• Polar Surface Area: 104.43 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1