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

• ChemBase ID: 115502
• Molecular Formular: C12H20N6S
• Molecular Mass: 280.3924
• Monoisotopic Mass: 280.14701567
• SMILES: c12c(c(nc(n1)SCC)NC(C)C)cnn2CCN
• Canonical SMILES: NCCn1ncc2c1nc(SCC)nc2NC(C)C
• InChI: InChI=1S/C12H20N6S/c1-4-19-12-16-10(15-8(2)3)9-7-14-18(6-5-13)11(9)17-12/h7-8H,4-6,13H2,1-3H3,(H,15,16,17)
• InChIKey: MHLMERYJBGOCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986583
• PubChem SID: 162101400
• PubChem CID: 33677553

CALCULATED PROPERTIES

• Acid pKa: 18.576452
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9511284
• LogD (pH = 7.4): -0.7129308
• Log P: 1.4676034
• Molar Refractivity: 93.0332 cm^3
• Polarizability: 30.742352 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.75653

Product Information

• Purity: 95+%