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

• ChemBase ID: 584563
• Molecular Formular: C14H17N9O
• Molecular Mass: 327.34448
• Monoisotopic Mass: 327.15560621
• SMILES: c1(c2nc(cc(n2)C)NC)cn(nc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: CNc1cc(C)nc(n1)c1cnn(c1)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C14H17N9O/c1-9-4-11(15-2)20-14(18-9)10-5-17-23(7-10)8-13(24)19-12-6-16-22(3)21-12/h4-7H,8H2,1-3H3,(H,15,18,20)(H,19,21,24)
• InChIKey: DFFBYGZZSJFEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8277235
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.2530164
• LogD (pH = 7.4): 0.58460903
• Log P: 0.59118146
• Molar Refractivity: 124.643 cm^3
• Polarizability: 32.592968 Å^3
• Polar Surface Area: 115.44 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: 0.6
• LOG S: -2.1
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 5