4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase ID: 497488
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C20H26N6O/c1-14-17-18(24(4)23-14)21-13-22-19(17)25-10-11-26(20(2,3)12-25)15-8-6-7-9-16(15)27-5/h6-9,13H,10-12H2,1-5H3
• InChIKey: ZGFUIYUGDNBLNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC Traditional name: 4-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• Synonyms: 4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2152362
• LogD (pH = 7.4): 2.948997
• Log P: 2.9755273
• Molar Refractivity: 119.3084 cm^3
• Polarizability: 40.424744 Å^3
• Polar Surface Area: 59.31 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: 2.8
• LOG S: -5.02
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3