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

• ChemBase ID: 581164
• Molecular Formular: C14H17N9O2
• Molecular Mass: 343.34388
• Monoisotopic Mass: 343.15052083
• SMILES: c1(nnn(c1)CC)NC(=O)Cn1ncc(c2nc(nc(c2)OC)N)c1
• Canonical SMILES: COc1nc(N)nc(c1)c1cnn(c1)CC(=O)Nc1nnn(c1)CC
• InChI: InChI=1S/C14H17N9O2/c1-3-22-7-11(20-21-22)18-12(24)8-23-6-9(5-16-23)10-4-13(25-2)19-14(15)17-10/h4-7H,3,8H2,1-2H3,(H,18,24)(H2,15,17,19)
• InChIKey: GVXXNQLNXYHIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.84352
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.6983345
• LogD (pH = 7.4): 0.7075827
• Log P: 0.7078524
• Molar Refractivity: 114.4974 cm^3
• Polarizability: 34.046116 Å^3
• Polar Surface Area: 138.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.26
• LOG S: -3.24
• Polar Surface Area: 138.66 Å^2
• Rotatable Bonds: 6