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

• ChemBase ID: 115496
• Molecular Formular: C11H18N6S
• Molecular Mass: 266.36582
• Monoisotopic Mass: 266.13136561
• SMILES: c12c(c(nc(n1)SC)NC(C)C)cnn2CCN
• Canonical SMILES: NCCn1ncc2c1nc(SC)nc2NC(C)C
• InChI: InChI=1S/C11H18N6S/c1-7(2)14-9-8-6-13-17(5-4-12)10(8)16-11(15-9)18-3/h6-7H,4-5,12H2,1-3H3,(H,14,15,16)
• InChIKey: ACWYMSVTTUHFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986578
• PubChem SID: 162100326
• PubChem CID: 33677526

CALCULATED PROPERTIES

• Acid pKa: 18.58321
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2287395
• LogD (pH = 7.4): -0.9668081
• Log P: 1.2145734
• Molar Refractivity: 88.2354 cm^3
• Polarizability: 28.901262 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.24353

Product Information

• Purity: 95+%