1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase ID: 353164
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c12c(nc(nc1N1CCN(CC1)C/C=C/c1ccccc1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCN(CC2)C/C=C/c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H26N6O/c1-25-20-18(15-22-25)21(24-19(23-20)16-28-2)27-13-11-26(12-14-27)10-6-9-17-7-4-3-5-8-17/h3-9,15H,10-14,16H2,1-2H3/b9-6+
• InChIKey: GXRFQLFKKFXLDV-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: 6-(methoxymethyl)-1-methyl-4-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4033251
• LogD (pH = 7.4): 2.9515252
• Log P: 3.2064795
• Molar Refractivity: 124.7072 cm^3
• Polarizability: 42.582066 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -2.1
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6