6-amino-2-[2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyrimidin-4-ol

• ChemBase ID: 643858
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(cc(n1)O)N)C1CCCC1
• Canonical SMILES: Nc1nc(CCNc2nc(nc3c2cnn3C)C2CCCC2)nc(c1)O
• InChI: InChI=1S/C17H22N8O/c1-25-17-11(9-20-25)16(23-15(24-17)10-4-2-3-5-10)19-7-6-13-21-12(18)8-14(26)22-13/h8-10H,2-7H2,1H3,(H,19,23,24)(H3,18,21,22,26)
• InChIKey: BWVQOINJSUPWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-[2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyrimidin-4-ol
• Synonyms: 6-amino-2-{2-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.356809
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.738973
• LogD (pH = 7.4): 2.7393613
• Log P: 2.7393708
• Molar Refractivity: 112.4342 cm^3
• Polarizability: 36.67439 Å^3
• Polar Surface Area: 127.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.87
• LOG S: -2.53
• Polar Surface Area: 127.66 Å^2
• Rotatable Bonds: 5