2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 790046
• Molecular Formular: C13H15N9O2
• Molecular Mass: 329.3173
• Monoisotopic Mass: 329.13487077
• SMILES: c1(c2nc(nc(c2)OC)N)cn(nc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: COc1nc(N)nc(c1)c1cnn(c1)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C13H15N9O2/c1-21-15-5-10(20-21)18-11(23)7-22-6-8(4-16-22)9-3-12(24-2)19-13(14)17-9/h3-6H,7H2,1-2H3,(H2,14,17,19)(H,18,20,23)
• InChIKey: AAFUVYZFMHNFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)pyrazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827719
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.046702303
• LogD (pH = 7.4): 0.05594498
• Log P: 0.056220207
• Molar Refractivity: 110.3204 cm^3
• Polarizability: 32.20302 Å^3
• Polar Surface Area: 138.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.23
• LOG S: -3.1
• Polar Surface Area: 138.66 Å^2
• Rotatable Bonds: 5