N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-[(propan-2-yl)sulfamoyl]-5-(propylamino)benzamide

• ChemBase ID: 621298
• Molecular Formular: C21H27N5O3S
• Molecular Mass: 429.53578
• Monoisotopic Mass: 429.18346075
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3n(c2)cccc3)cc(c1)NCCC)NC(C)C
• Canonical SMILES: CCCNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H27N5O3S/c1-4-8-22-17-10-16(11-19(12-17)30(28,29)25-15(2)3)21(27)23-13-18-14-26-9-6-5-7-20(26)24-18/h5-7,9-12,14-15,22,25H,4,8,13H2,1-3H3,(H,23,27)
• InChIKey: FVJPNOULBANYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-[(propan-2-yl)sulfamoyl]-5-(propylamino)benzamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-(isopropylsulfamoyl)-5-(propylamino)benzamide
• Synonyms: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-[(isopropylamino)sulfonyl]-5-(propylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.941872
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0581762
• LogD (pH = 7.4): 1.5797966
• Log P: 1.5950091
• Molar Refractivity: 119.6903 cm^3
• Polarizability: 45.032207 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.75
• LOG S: -5.35
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 5