N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase ID: 842950
• Molecular Formular: C14H18N8O
• Molecular Mass: 314.34572
• Monoisotopic Mass: 314.16035724
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1nnc2n1c(C)cc(n2)C)C
• InChI: InChI=1S/C14H18N8O/c1-5-21-11(15-7-16-21)10(4)18-13(23)12-19-20-14-17-8(2)6-9(3)22(12)14/h6-7,10H,5H2,1-4H3,(H,18,23)
• InChIKey: WGPUUWMJUKYPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• Synonyms: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.213651
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.90585154
• LogD (pH = 7.4): -0.9058129
• Log P: -0.90581185
• Molar Refractivity: 99.4589 cm^3
• Polarizability: 30.800415 Å^3
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.12
• LOG S: -2.9
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 4