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

• ChemBase ID: 417134
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(on1)C)C(C)(C)C
• Canonical SMILES: Cc1onc(n1)CCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C15H21N7O/c1-9-18-11(21-23-9)6-7-16-12-10-8-17-22(5)13(10)20-14(19-12)15(2,3)4/h8H,6-7H2,1-5H3,(H,16,19,20)
• InChIKey: QXMKQAVLFGPHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.01502
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7254682
• LogD (pH = 7.4): 2.72557
• Log P: 2.7255712
• Molar Refractivity: 100.6196 cm^3
• Polarizability: 32.481735 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.09
• LOG S: -2.43
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 5