3-[(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)sulfamoyl]-N-propylbenzamide

• ChemBase ID: 591743
• Molecular Formular: C19H23N5O3S
• Molecular Mass: 401.48262
• Monoisotopic Mass: 401.15216062
• SMILES: S(=O)(=O)(NC(c1nc2n(c1)cccn2)CC)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1cn2c(n1)nccc2)CC
• InChI: InChI=1S/C19H23N5O3S/c1-3-9-20-18(25)14-7-5-8-15(12-14)28(26,27)23-16(4-2)17-13-24-11-6-10-21-19(24)22-17/h5-8,10-13,16,23H,3-4,9H2,1-2H3,(H,20,25)
• InChIKey: AEQQTDNSPBBKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)sulfamoyl]-N-propylbenzamide
• IUPAC Traditional name: 3-[(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)sulfamoyl]-N-propylbenzamide
• Synonyms: 3-{[(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)amino]sulfonyl}-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.854305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4868935
• LogD (pH = 7.4): 1.4865187
• Log P: 1.4878801
• Molar Refractivity: 108.2002 cm^3
• Polarizability: 41.187866 Å^3
• Polar Surface Area: 105.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.92
• LOG S: -3.77
• Polar Surface Area: 105.46 Å^2
• Rotatable Bonds: 7