{1,4-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}methanamine

• ChemBase ID: 235121
• Molecular Formular: C8H11N5
• Molecular Mass: 177.20644
• Monoisotopic Mass: 177.10144538
• SMILES: Cc1nc(CN)nc2n(C)ncc12
• Canonical SMILES: NCc1nc(C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C8H11N5/c1-5-6-4-10-13(2)8(6)12-7(3-9)11-5/h4H,3,9H2,1-2H3
• InChIKey: BKUWNYLZLKJGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,4-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}methanamine
• IUPAC Traditional name: {1,4-dimethylpyrazolo[3,4-d]pyrimidin-6-yl}methanamine
• Synonyms: (1,4-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methylamine

Database IDs

• MDL Number: MFCD21602396
• PubChem SID: 164291031
• PubChem CID: 71755437

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.534249
• LogD (pH = 7.4): -0.8451364
• Log P: -0.36211792
• Molar Refractivity: 60.4816 cm^3
• Polarizability: 19.084316 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.013

Product Information

• Purity: 95%