2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

• ChemBase ID: 756910
• Molecular Formular: C13H16N8O2S
• Molecular Mass: 348.38354
• Monoisotopic Mass: 348.11169279
• SMILES: n12c(nc(n2)SCC(=O)NCCCn2ncnc2)nc(cc1O)C
• Canonical SMILES: O=C(CSc1nn2c(n1)nc(cc2O)C)NCCCn1cncn1
• InChI: InChI=1S/C13H16N8O2S/c1-9-5-11(23)21-12(17-9)18-13(19-21)24-6-10(22)15-3-2-4-20-8-14-7-16-20/h5,7-8,23H,2-4,6H2,1H3,(H,15,22)
• InChIKey: CBMNASPMVBLGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
• Synonyms: 2-[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.226571
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.3779902
• LogD (pH = 7.4): -0.43624535
• Log P: -0.37694448
• Molar Refractivity: 112.1185 cm^3
• Polarizability: 33.052673 Å^3
• Polar Surface Area: 123.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.93
• LOG S: -2.53
• Polar Surface Area: 123.12 Å^2
• Rotatable Bonds: 7