1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-ethylpiperazine

• ChemBase ID: 314912
• Molecular Formular: C13H20N6
• Molecular Mass: 260.3381
• Monoisotopic Mass: 260.17494467
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C13H20N6/c1-4-10-7-19(6-5-14-10)13-11-9(2)17-18(3)12(11)15-8-16-13/h8,10,14H,4-7H2,1-3H3
• InChIKey: PZVKDIAXNYSKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-ethylpiperazine
• IUPAC Traditional name: 1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-ethylpiperazine
• Synonyms: 4-(3-ethyl-1-piperazinyl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.972509
• LogD (pH = 7.4): -0.46219558
• Log P: 1.1009761
• Molar Refractivity: 86.9378 cm^3
• Polarizability: 28.698017 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -0.55
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2