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

• ChemBase ID: 833224
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c12nc(nc(c1cnn2C)NC1CC(=O)N(C1)CCC)C(C)C
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C16H24N6O/c1-5-6-22-9-11(7-13(22)23)18-15-12-8-17-21(4)16(12)20-14(19-15)10(2)3/h8,10-11H,5-7,9H2,1-4H3,(H,18,19,20)
• InChIKey: OYVUCMCBGOPFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.265303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8395315
• LogD (pH = 7.4): 1.8396636
• Log P: 1.8396653
• Molar Refractivity: 101.6125 cm^3
• Polarizability: 33.91609 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.47
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5