{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}methanamine

• ChemBase ID: 281469
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: c12n(c(cc(n1)C)CN)nc(c2)C
• Canonical SMILES: NCc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C9H12N4/c1-6-3-8(5-10)13-9(11-6)4-7(2)12-13/h3-4H,5,10H2,1-2H3
• InChIKey: WBMDTOVVOVQRMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}methanamine
• IUPAC Traditional name: {2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}methanamine
• Synonyms: (2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)methylamine

Database IDs

• MDL Number: MFCD12913257
• PubChem SID: 180667000
• PubChem CID: 45792610

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8458521
• LogD (pH = 7.4): -1.3502897
• Log P: -0.038517483
• Molar Refractivity: 61.3075 cm^3
• Polarizability: 19.27383 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.201

Product Information

• Purity: 95%