4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-sulfonamide

• ChemBase ID: 638411
• Molecular Formular: C15H23N7O2S
• Molecular Mass: 365.45382
• Monoisotopic Mass: 365.16339401
• SMILES: c12c(nc(nc1N1CCN(S(=O)(=O)N)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCN(CC1)S(=O)(=O)N)C1CCCC1
• InChI: InChI=1S/C15H23N7O2S/c1-20-14-12(10-17-20)15(19-13(18-14)11-4-2-3-5-11)21-6-8-22(9-7-21)25(16,23)24/h10-11H,2-9H2,1H3,(H2,16,23,24)
• InChIKey: LHMQQWKIJXLZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-sulfonamide
• Synonyms: 4-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418146
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.92605877
• LogD (pH = 7.4): 0.98618007
• Log P: 0.98704195
• Molar Refractivity: 106.5707 cm^3
• Polarizability: 37.02361 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.53
• LOG S: -1.87
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 2