7-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 657516
• Molecular Formular: C13H15N7O2S
• Molecular Mass: 333.3689
• Monoisotopic Mass: 333.10079376
• SMILES: n12c(=O)c(C(=O)Nc3sc(nn3)C(CCC)C)c[nH]c1ncn2
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1c[nH]c2n(c1=O)ncn2)C
• InChI: InChI=1S/C13H15N7O2S/c1-3-4-7(2)10-18-19-13(23-10)17-9(21)8-5-14-12-15-6-16-20(12)11(8)22/h5-7H,3-4H2,1-2H3,(H,14,15,16)(H,17,19,21)
• InChIKey: BUZAOYMJAXVHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: 7-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.660301
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7505362
• LogD (pH = 7.4): 1.7483109
• Log P: 1.7505711
• Molar Refractivity: 88.2212 cm^3
• Polarizability: 30.876059 Å^3
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.73
• LOG S: -2.32
• Polar Surface Area: 117.93 Å^2
• Rotatable Bonds: 5