5-chloro-N-(4-methanesulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 2672
• Molecular Formular: C13H11ClN4O2S
• Molecular Mass: 322.77004
• Monoisotopic Mass: 322.02912429
• SMILES: O=S(=O)(c1ccc(cc1)Nc1n2c(nc(c1)Cl)ccn2)C
• Canonical SMILES: Clc1cc(Nc2ccc(cc2)S(=O)(=O)C)n2c(n1)ccn2
• InChI: InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3
• InChIKey: LVNXHNRYPADEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-(4-methanesulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: C13H11ClN4O2S
• Synonyms: (5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine

Database IDs

• PubChem SID: 46506165; 160966121
• PubChem CID: 5287989

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.95852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8466887
• LogD (pH = 7.4): 1.8467194
• Log P: 1.8467197
• Molar Refractivity: 91.3828 cm^3
• Polarizability: 31.106745 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.65
• LOG S: -4.01
• Solubility (Water): 3.14e-02 g/l

DETAILS

DrugBank - DB02963

Drug information: experimental