4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide

• ChemBase ID: 1952
• Molecular Formular: C17H14N6O2S
• Molecular Mass: 366.39706
• Monoisotopic Mass: 366.08989472
• SMILES: c1c(ccc(S(=O)(=O)N)c1)Nc1nc(ccn1)c1n2ccccc2nc1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc2n1cccc2
• InChI: InChI=1S/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)
• InChIKey: NKORVPQBJCGYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzenesulfonamide
• Synonyms: 4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide

Database IDs

• PubChem SID: 46504935; 160965407
• PubChem CID: 5288527

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.666584
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2316989
• LogD (pH = 7.4): 1.5082316
• Log P: 1.5138584
• Molar Refractivity: 97.8325 cm^3
• Polarizability: 38.445084 Å^3
• Polar Surface Area: 115.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.2
• LOG S: -4.17
• Solubility (Water): 2.48e-02 g/l

DETAILS

DrugBank - DB02197

Drug information: experimental