2-[4-(2-aminopyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 751292
• Molecular Formular: C13H15N9O
• Molecular Mass: 313.3179
• Monoisotopic Mass: 313.13995615
• SMILES: c1(nnn(c1)CC)NC(=O)Cn1ncc(c1)c1nc(ncc1)N
• Canonical SMILES: CCn1nnc(c1)NC(=O)Cn1ncc(c1)c1ccnc(n1)N
• InChI: InChI=1S/C13H15N9O/c1-2-21-7-11(19-20-21)18-12(23)8-22-6-9(5-16-22)10-3-4-15-13(14)17-10/h3-7H,2,8H2,1H3,(H,18,23)(H2,14,15,17)
• InChIKey: AZQZAZGELRMZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminopyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[4-(2-aminopyrimidin-4-yl)pyrazol-1-yl]-N-(1-ethyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[4-(2-aminopyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.843522
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.26728192
• LogD (pH = 7.4): 0.27086976
• Log P: 0.2710662
• Molar Refractivity: 107.7207 cm^3
• Polarizability: 31.498562 Å^3
• Polar Surface Area: 129.43 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: -0.68
• LOG S: -2.21
• Polar Surface Area: 129.43 Å^2
• Rotatable Bonds: 5