N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 595820
• Molecular Formular: C17H20FN5S
• Molecular Mass: 345.4376032
• Monoisotopic Mass: 345.14234489
• SMILES: c12c(c(nc(n1)C)NCCCSCc1c(F)cccc1)cnn2C
• Canonical SMILES: Cc1nc(NCCCSCc2ccccc2F)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H20FN5S/c1-12-21-16(14-10-20-23(2)17(14)22-12)19-8-5-9-24-11-13-6-3-4-7-15(13)18/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,21,22)
• InChIKey: NYHDKBWYZSBBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-{3-[(2-fluorobenzyl)thio]propyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.558243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.252144
• LogD (pH = 7.4): 3.2524567
• Log P: 3.2524605
• Molar Refractivity: 109.7532 cm^3
• Polarizability: 36.5304 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -5.04
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 7