Found 1 result

Search term: YUJXKTRZTBIDCL-IRXDYDNUSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-({4-[(1S,4S)-5-(Cyanoacetyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-pyrimidinyl}amino)-N-ethylbenzamide | C21H23N7O2

4-({4-[(1S,4S)-5-(Cyanoacetyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-pyrimidinyl}amino)-N-ethylbenzamide

  • Molecular FormulaC21H23N7O2
  • Average mass405.453 Da
  • Monoisotopic mass405.191315 Da
  • ChemSpider ID129190396

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-({4-[(1S,4S)-5-(2-Cyanoacétyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-pyrimidinyl}amino)-N-éthylbenzamide [French] [ACD/IUPAC Name]
4-({4-[(1S,4S)-5-(Cyanacetyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-pyrimidinyl}amino)-N-ethylbenzamid [German] [ACD/IUPAC Name]
4-({4-[(1S,4S)-5-(Cyanoacetyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-pyrimidinyl}amino)-N-ethylbenzamide [ACD/IUPAC Name]
Benzamide, 4-[[4-[(1S,4S)-5-(2-cyanoacetyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-pyrimidinyl]amino]-N-ethyl- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4519857/

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -2.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 302.0±3.0 cm3

Click to predict properties on the Chemicalize site


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