2-[4-(2,6-dimethoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 681843
• Molecular Formular: C16H19N7O3
• Molecular Mass: 357.36716
• Monoisotopic Mass: 357.1549375
• SMILES: c1(c2nc(nc(c2)OC)OC)cn(nc1)CC(=O)Nc1n(ncc1)CC
• Canonical SMILES: COc1nc(OC)nc(c1)c1cnn(c1)CC(=O)Nc1ccnn1CC
• InChI: InChI=1S/C16H19N7O3/c1-4-23-13(5-6-17-23)20-14(24)10-22-9-11(8-18-22)12-7-15(25-2)21-16(19-12)26-3/h5-9H,4,10H2,1-3H3,(H,20,24)
• InChIKey: YOEWCHFRBXFJRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,6-dimethoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-[4-(2,6-dimethoxypyrimidin-4-yl)pyrazol-1-yl]-N-(2-ethylpyrazol-3-yl)acetamide
• Synonyms: 2-[4-(2,6-dimethoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.055644
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.25469
• LogD (pH = 7.4): 1.2548139
• Log P: 1.2548164
• Molar Refractivity: 116.843 cm^3
• Polarizability: 36.28191 Å^3
• Polar Surface Area: 108.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.99
• LOG S: -3.5
• Polar Surface Area: 108.98 Å^2
• Rotatable Bonds: 7