1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 697613
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: c12nc(nc(c1cnn2C)NCCS(=O)(=O)CC(C)C)C(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNc1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C15H25N5O2S/c1-10(2)9-23(21,22)7-6-16-14-12-8-17-20(5)15(12)19-13(18-14)11(3)4/h8,10-11H,6-7,9H2,1-5H3,(H,16,18,19)
• InChIKey: QFKKHIWELOTUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-isopropyl-1-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8248167
• LogD (pH = 7.4): 1.8249382
• Log P: 1.8249397
• Molar Refractivity: 103.9677 cm^3
• Polarizability: 35.77903 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -2.81
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 7