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

• ChemBase ID: 564112
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: c12c(nc(nc1N1CCN(Cc3ccncc3)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCN(CC1)Cc1ccncc1)C1CCCC1
• InChI: InChI=1S/C21H27N7/c1-26-20-18(14-23-26)21(25-19(24-20)17-4-2-3-5-17)28-12-10-27(11-13-28)15-16-6-8-22-9-7-16/h6-9,14,17H,2-5,10-13,15H2,1H3
• InChIKey: KDMFSJYSHZCKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2696824
• LogD (pH = 7.4): 2.8085399
• Log P: 3.0505178
• Molar Refractivity: 122.3795 cm^3
• Polarizability: 42.18851 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.82
• LOG S: -0.34
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4