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

• ChemBase ID: 115503
• Molecular Formular: C13H22N6S
• Molecular Mass: 294.41898
• Monoisotopic Mass: 294.16266573
• SMILES: c12c(c(nc(n1)SCC)NCC(C)C)cnn2CCN
• Canonical SMILES: NCCn1ncc2c1nc(SCC)nc2NCC(C)C
• InChI: InChI=1S/C13H22N6S/c1-4-20-13-17-11(15-7-9(2)3)10-8-16-19(6-5-14)12(10)18-13/h8-9H,4-7,14H2,1-3H3,(H,15,17,18)
• InChIKey: KDVCHLVODCPKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986584
• PubChem SID: 162100371
• PubChem CID: 33677558

CALCULATED PROPERTIES

• Acid pKa: 18.90571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4957582
• LogD (pH = 7.4): -0.24254088
• Log P: 1.9385237
• Molar Refractivity: 97.61 cm^3
• Polarizability: 32.583557 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.26653

Product Information

• Purity: 95+%