6-methanesulfonyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 274709
• Molecular Formular: C8H10N4O2S
• Molecular Mass: 226.2556
• Monoisotopic Mass: 226.05244658
• SMILES: n12c(c(S(=O)(=O)C)cnc1cc(n2)C)N
• Canonical SMILES: Cc1nn2c(c1)ncc(c2N)S(=O)(=O)C
• InChI: InChI=1S/C8H10N4O2S/c1-5-3-7-10-4-6(15(2,13)14)8(9)12(7)11-5/h3-4H,9H2,1-2H3
• InChIKey: LSOQEMDMIIKUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 6-methanesulfonyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 6-methanesulfonyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

Database IDs

• MDL Number: MFCD03012727
• PubChem SID: 164330619
• PubChem CID: 1477912

CALCULATED PROPERTIES

• Acid pKa: 19.571642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1153033
• LogD (pH = 7.4): -1.1149876
• Log P: -1.1149836
• Molar Refractivity: 66.3224 cm^3
• Polarizability: 21.368647 Å^3
• Polar Surface Area: 90.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.164

Product Information

• Purity: 95%