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

• ChemBase ID: 776045
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: c12c(nc(nc1N1CCC(N3CCCC3)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCC(CC2)N2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H26N6/c1-3-15-19-16-14(12-18-21(16)2)17(20-15)23-10-6-13(7-11-23)22-8-4-5-9-22/h12-13H,3-11H2,1-2H3
• InChIKey: DFAHQKIQTCEMPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)piperidine
• Synonyms: 6-ethyl-1-methyl-4-[4-(1-pyrrolidinyl)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4103441
• LogD (pH = 7.4): -0.24512824
• Log P: 2.2336333
• Molar Refractivity: 104.8915 cm^3
• Polarizability: 35.336823 Å^3
• Polar Surface Area: 50.08 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: 0.84
• LOG S: -1.2
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3