N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-sulfamoylbenzamide

• ChemBase ID: 504505
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1ccc(S(=O)(=O)N)cc1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H17N5O3S/c1-2-13(14-10-21-9-3-8-18-16(21)20-14)19-15(22)11-4-6-12(7-5-11)25(17,23)24/h3-10,13H,2H2,1H3,(H,19,22)(H2,17,23,24)
• InChIKey: TZDMPBIBFCFYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-sulfamoylbenzamide
• IUPAC Traditional name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.948055
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3838516
• LogD (pH = 7.4): 0.3837734
• Log P: 0.3848737
• Molar Refractivity: 94.0309 cm^3
• Polarizability: 35.6902 Å^3
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -2.36
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 5