2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 785943
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c12nc(nc(c1cnn2C)NCC(=O)N1CCNCC1)C(C)(C)C
• Canonical SMILES: O=C(N1CCNCC1)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H25N7O/c1-16(2,3)15-20-13(11-9-19-22(4)14(11)21-15)18-10-12(24)23-7-5-17-6-8-23/h9,17H,5-8,10H2,1-4H3,(H,18,20,21)
• InChIKey: XAAJVYYKQZAIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-(piperazin-1-yl)ethanone
• Synonyms: 6-tert-butyl-1-methyl-N-[2-oxo-2-(1-piperazinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052315
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3589033
• LogD (pH = 7.4): 0.36704788
• Log P: 0.9280073
• Molar Refractivity: 105.1957 cm^3
• Polarizability: 35.444622 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.24
• LOG S: -3.13
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4