N-[2-(benzyloxy)ethyl]-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 435494
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c12nc(nc(c1cnn2C)NCCOCc1ccccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCOCc1ccccc1)C1CCCC1
• InChI: InChI=1S/C20H25N5O/c1-25-20-17(13-22-25)19(23-18(24-20)16-9-5-6-10-16)21-11-12-26-14-15-7-3-2-4-8-15/h2-4,7-8,13,16H,5-6,9-12,14H2,1H3,(H,21,23,24)
• InChIKey: AXVWRVKVGFWNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzyloxy)ethyl]-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(benzyloxy)ethyl]-6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(benzyloxy)ethyl]-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.908667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6919658
• LogD (pH = 7.4): 3.6920843
• Log P: 3.6920857
• Molar Refractivity: 115.295 cm^3
• Polarizability: 39.29744 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -5.29
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 7