1-(2-aminoethyl)-N-propyl-6-(propylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 115499
• Molecular Formular: C13H22N6S
• Molecular Mass: 294.41898
• Monoisotopic Mass: 294.16266573
• SMILES: c12c(c(nc(n1)SCCC)NCCC)cnn2CCN
• Canonical SMILES: CCCNc1nc(SCCC)nc2c1cnn2CCN
• InChI: InChI=1S/C13H22N6S/c1-3-6-15-11-10-9-16-19(7-5-14)12(10)18-13(17-11)20-8-4-2/h9H,3-8,14H2,1-2H3,(H,15,17,18)
• InChIKey: LPNYOMVTWVYPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-propyl-6-(propylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-(2-aminoethyl)-N-propyl-6-(propylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-(2-aminoethyl)-N-propyl-6-(propylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD16661004
• PubChem SID: 162100327
• PubChem CID: 33677540

CALCULATED PROPERTIES

• Acid pKa: 19.087948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3378122
• LogD (pH = 7.4): -0.08497755
• Log P: 2.0960732
• Molar Refractivity: 97.6624 cm^3
• Polarizability: 32.583607 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.35053

Product Information

• Purity: 95+%
• Salt Data: HCl