N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 672206
• Molecular Formular: C15H19N9O
• Molecular Mass: 341.37106
• Monoisotopic Mass: 341.17125627
• SMILES: c1(c2nc(cc(n2)C)NC)cn(nc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CNc1cc(C)nc(n1)c1cnn(c1)CC(=O)Nc1cnn(n1)CC
• InChI: InChI=1S/C15H19N9O/c1-4-24-18-7-13(22-24)20-14(25)9-23-8-11(6-17-23)15-19-10(2)5-12(16-3)21-15/h5-8H,4,9H2,1-3H3,(H,16,19,21)(H,20,22,25)
• InChIKey: XRCYGLPFDNWTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-ethyl-1,2,3-triazol-4-yl)-2-{4-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrazol-1-yl}acetamide
• Synonyms: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826776
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6028227
• LogD (pH = 7.4): 0.93439305
• Log P: 0.94096553
• Molar Refractivity: 129.3916 cm^3
• Polarizability: 34.424347 Å^3
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.13
• LOG S: -2.65
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 6