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

• ChemBase ID: 115495
• Molecular Formular: C11H18N6OS
• Molecular Mass: 282.36522
• Monoisotopic Mass: 282.12628023
• SMILES: c12c(c(nc(n1)SC)NCCOC)cnn2CCN
• Canonical SMILES: COCCNc1nc(SC)nc2c1cnn2CCN
• InChI: InChI=1S/C11H18N6OS/c1-18-6-4-13-9-8-7-14-17(5-3-12)10(8)16-11(15-9)19-2/h7H,3-6,12H2,1-2H3,(H,13,15,16)
• InChIKey: STERFPAQADXELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-(2-methoxyethyl)-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-(2-aminoethyl)-N-(2-methoxyethyl)-6-(methylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-(2-aminoethyl)-N-(2-methoxyethyl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD11986577
• PubChem SID: 162101320
• PubChem CID: 33677521

CALCULATED PROPERTIES

• Acid pKa: 17.506863
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0526667
• LogD (pH = 7.4): -1.7872937
• Log P: 0.39421496
• Molar Refractivity: 90.1115 cm^3
• Polarizability: 29.607988 Å^3
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.64147

Product Information

• Purity: 95+%