1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(3-methylpyridin-4-yl)piperazine

• ChemBase ID: 648984
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c12c(nc(nc1N1CCN(c3c(cncc3)C)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCN(CC2)c2ccncc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N7/c1-4-16-21-17-14(12-20-23(17)3)18(22-16)25-9-7-24(8-10-25)15-5-6-19-11-13(15)2/h5-6,11-12H,4,7-10H2,1-3H3
• InChIKey: XFYZPNKJQKDIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7981238
• LogD (pH = 7.4): 1.9661527
• Log P: 2.9140425
• Molar Refractivity: 111.3323 cm^3
• Polarizability: 36.927612 Å^3
• Polar Surface Area: 62.97 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: 0.86
• LOG S: -2.4
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3