2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 603300
• Molecular Formular: C15H18N8O2
• Molecular Mass: 342.35582
• Monoisotopic Mass: 342.15527186
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c2nc(nc(c2)OC)N)c1
• Canonical SMILES: COc1nc(N)nc(c1)c1cnn(c1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C15H18N8O2/c1-9-4-12(22(2)21-9)19-13(24)8-23-7-10(6-17-23)11-5-14(25-3)20-15(16)18-11/h4-7H,8H2,1-3H3,(H,19,24)(H2,16,18,20)
• InChIKey: VCPOYFBJGWAECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)pyrazol-1-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
• Synonyms: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.066641
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.34793591
• LogD (pH = 7.4): 0.35799348
• Log P: 0.358124
• Molar Refractivity: 114.9231 cm^3
• Polarizability: 34.80907 Å^3
• Polar Surface Area: 125.77 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: 0.79
• LOG S: -2.37
• Polar Surface Area: 125.77 Å^2
• Rotatable Bonds: 5