5-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase ID: 638579
• Molecular Formular: C13H13N5O2S2
• Molecular Mass: 335.40462
• Monoisotopic Mass: 335.05106668
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)NCc1snnc1C(C)C
• InChI: InChI=1S/C13H13N5O2S2/c1-7(2)10-9(22-17-16-10)6-14-11(19)8-5-15-13-18(12(8)20)3-4-21-13/h3-5,7H,6H2,1-2H3,(H,14,19)
• InChIKey: NGSIHKGHWNJTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.47799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.711732
• LogD (pH = 7.4): 1.7117295
• Log P: 1.7117327
• Molar Refractivity: 85.0961 cm^3
• Polarizability: 31.846087 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.5
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 4