6-tert-butyl-1-methyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 397399
• Molecular Formular: C13H19N9
• Molecular Mass: 301.35026
• Monoisotopic Mass: 301.17634165
• SMILES: c12nc(nc(c1cnn2C)NC(c1nnn[nH]1)C)C(C)(C)C
• Canonical SMILES: CC(c1nnn[nH]1)Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C13H19N9/c1-7(9-18-20-21-19-9)15-10-8-6-14-22(5)11(8)17-12(16-10)13(2,3)4/h6-7H,1-5H3,(H,15,16,17)(H,18,19,20,21)
• InChIKey: KEJQHZXVXRGSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-1-methyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-tert-butyl-1-methyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-tert-butyl-1-methyl-N-[1-(1H-tetrazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0494165
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8167027
• LogD (pH = 7.4): 0.4854943
• Log P: 2.029871
• Molar Refractivity: 97.4342 cm^3
• Polarizability: 30.757616 Å^3
• Polar Surface Area: 110.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.46
• LOG S: -1.79
• Polar Surface Area: 110.09 Å^2
• Rotatable Bonds: 4