6-cyclopentyl-N-[2-(ethanesulfonyl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 841569
• Molecular Formular: C15H23N5O2S
• Molecular Mass: 337.44042
• Monoisotopic Mass: 337.157246
• SMILES: c12nc(nc(c1cnn2C)NCCS(=O)(=O)CC)C1CCCC1
• Canonical SMILES: CCS(=O)(=O)CCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C15H23N5O2S/c1-3-23(21,22)9-8-16-14-12-10-17-20(2)15(12)19-13(18-14)11-6-4-5-7-11/h10-11H,3-9H2,1-2H3,(H,16,18,19)
• InChIKey: MWOMNZMXTXZSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-N-[2-(ethanesulfonyl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopentyl-N-[2-(ethanesulfonyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-cyclopentyl-N-[2-(ethylsulfonyl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3207699
• LogD (pH = 7.4): 1.3208728
• Log P: 1.3208742
• Molar Refractivity: 102.3719 cm^3
• Polarizability: 35.0591 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -2.57
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 6