6-[(diethylamino)methyl]-N-[2-(methylsulfamoyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 460956
• Molecular Formular: C15H24N6O3S
• Molecular Mass: 368.45446
• Monoisotopic Mass: 368.16305966
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCS(=O)(=O)NC)CC
• InChI: InChI=1S/C15H24N6O3S/c1-4-20(5-2)10-12-8-18-14-13(9-19-21(14)11-12)15(22)17-6-7-25(23,24)16-3/h8-9,11,16H,4-7,10H2,1-3H3,(H,17,22)
• InChIKey: JMGLKIVEIFVCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-[2-(methylsulfamoyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-[2-(methylsulfamoyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-{2-[(methylamino)sulfonyl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.657952
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7733402
• LogD (pH = 7.4): -2.012953
• Log P: -0.9486075
• Molar Refractivity: 106.907 cm^3
• Polarizability: 36.87711 Å^3
• Polar Surface Area: 108.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.06
• LOG S: -3.25
• Polar Surface Area: 108.7 Å^2
• Rotatable Bonds: 8