1-[2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyrrolidin-2-one

• ChemBase ID: 709120
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c12nc(nc(c1cnn2C)NCCN1C(=O)CCC1)C1CCCC1
• Canonical SMILES: O=C1CCCN1CCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H24N6O/c1-22-17-13(11-19-22)16(18-8-10-23-9-4-7-14(23)24)20-15(21-17)12-5-2-3-6-12/h11-12H,2-10H2,1H3,(H,18,20,21)
• InChIKey: MCJYUKHHFPSABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyrrolidin-2-one
• Synonyms: 1-{2-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.61
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.5801829
• LogD (pH = 7.4): 1.5803039
• Log P: 1.5803055
• Molar Refractivity: 104.8245 cm^3
• Polarizability: 35.030968 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.593304
• H Acceptors: 5