1-(ethanesulfonyl)-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine

• ChemBase ID: 746186
• Molecular Formular: C14H22N6O3S
• Molecular Mass: 354.42788
• Monoisotopic Mass: 354.14740959
• SMILES: c12c(nc(nc1N1CCN(S(=O)(=O)CC)CC1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCN(CC2)S(=O)(=O)CC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H22N6O3S/c1-4-24(21,22)20-7-5-19(6-8-20)14-11-9-15-18(2)13(11)16-12(17-14)10-23-3/h9H,4-8,10H2,1-3H3
• InChIKey: IFIKBMFSNYMHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC Traditional name: 1-(ethanesulfonyl)-4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperazine
• Synonyms: 4-[4-(ethylsulfonyl)-1-piperazinyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.17808151
• LogD (pH = 7.4): 0.1788069
• Log P: 0.17881617
• Molar Refractivity: 102.5206 cm^3
• Polarizability: 35.18267 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.09
• LOG S: -2.16
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4