ChemSpider 2D Image | 5-(5-{[(3R,5S)-3,5-Dimethyl(2,2,6,6-~2~H_4_)-1-piperazinyl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one | C23H28D4N6O4S

5-(5-{[(3R,5S)-3,5-Dimethyl(2,2,6,6-2H4)-1-piperazinyl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

  • Molecular FormulaC23H28D4N6O4S
  • Average mass492.628 Da
  • Monoisotopic mass492.245667 Da
  • ChemSpider ID48062695

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1246819-66-8 [RN]
5-(5-{[(3R,5S)-3,5-Dimethyl(2,2,6,6-2H4)-1-piperazinyl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-on [German] [ACD/IUPAC Name]
5-(5-{[(3R,5S)-3,5-Dimethyl(2,2,6,6-2H4)-1-piperazinyl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [ACD/IUPAC Name]
5-(5-{[(3R,5S)-3,5-Diméthyl(2,2,6,6-2H4)-1-pipérazinyl]sulfonyl}-2-éthoxyphényl)-1-méthyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [French] [ACD/IUPAC Name]
7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[5-[[(3R,5S)-3,5-dimethyl-1-piperazinyl-2,2,6,6-d4]sulfonyl]-2-ethoxyphenyl]-1,4-dihydro-1-methyl-3-propyl- [ACD/Index Name]
5-[2-ethoxy-5-[(3S,5R)-2,2,6,6-tetradeuterio-3,5-dimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 685.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.4±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 129.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.50
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 10.30
ACD/KOC (pH 7.4): 125.73
Polar Surface Area: 126 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 348.5±7.0 cm3

Click to predict properties on the Chemicalize site


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