4-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)butan-1-ol

• ChemBase ID: 671087
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: c12nc(nc(c1cnn2C)NCCCCO)C1CCCC1
• Canonical SMILES: OCCCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C15H23N5O/c1-20-15-12(10-17-20)14(16-8-4-5-9-21)18-13(19-15)11-6-2-3-7-11/h10-11,21H,2-9H2,1H3,(H,16,18,19)
• InChIKey: LVTBVQKYFLGARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)butan-1-ol
• IUPAC Traditional name: 4-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)butan-1-ol
• Synonyms: 4-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9418392
• LogD (pH = 7.4): 1.9419633
• Log P: 1.9419649
• Molar Refractivity: 95.4412 cm^3
• Polarizability: 31.478853 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -2.66
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6