1-(2-ethylphenyl)-4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine

• ChemBase ID: 617101
• Molecular Formular: C23H26N6
• Molecular Mass: 386.49274
• Monoisotopic Mass: 386.22189486
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N1CCN(c2c(CC)cccc2)CC1
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C23H26N6/c1-2-17-6-3-4-8-21(17)28-10-12-29(13-11-28)23-19-15-25-16-20(19)26-22(27-23)18-7-5-9-24-14-18/h3-9,14,25H,2,10-13,15-16H2,1H3
• InChIKey: HAQUZPMMAQZCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethylphenyl)-4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC Traditional name: 1-(2-ethylphenyl)-4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine
• Synonyms: 4-[4-(2-ethylphenyl)-1-piperazinyl]-2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.048482
• LogD (pH = 7.4): 3.7403283
• Log P: 4.17745
• Molar Refractivity: 128.1898 cm^3
• Polarizability: 44.527985 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -2.85
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 4