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

• ChemBase ID: 684663
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(N(CC1)C(C)C)C
• Canonical SMILES: CC(N1CCN(CC1C)c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C19H30N6/c1-13(2)25-10-9-24(12-14(25)3)19-16-11-20-23(4)18(16)21-17(22-19)15-7-5-6-8-15/h11,13-15H,5-10,12H2,1-4H3
• InChIKey: OESGCPOAABLZLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)piperazine
• IUPAC Traditional name: 4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-isopropyl-2-methylpiperazine
• Synonyms: 6-cyclopentyl-4-(4-isopropyl-3-methyl-1-piperazinyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.961428
• LogD (pH = 7.4): 2.7523568
• Log P: 3.729217
• Molar Refractivity: 113.51 cm^3
• Polarizability: 39.021694 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -2.55
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3