Found 1 result

Search term: N[C@H]1CC[C@@H](CC1)Nc1cncc(n1)-c1cccc(\C=C\C(O)=O)c1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (2E)-3-(3-{6-[(trans-4-Aminocyclohexyl)amino]-2-pyrazinyl}phenyl)acrylic acid | C19H22N4O2

(2E)-3-(3-{6-[(trans-4-Aminocyclohexyl)amino]-2-pyrazinyl}phenyl)acrylic acid

  • Molecular FormulaC19H22N4O2
  • Average mass338.404 Da
  • Monoisotopic mass338.174286 Da
  • ChemSpider ID24706202

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E)-3-(3-{6-[(trans-4-Aminocyclohexyl)amino]-2-pyrazinyl}phenyl)acrylic acid [ACD/IUPAC Name]
(2E)-3-(3-{6-[(trans-4-Aminocyclohexyl)amino]-2-pyrazinyl}phenyl)acrylsäure [German] [ACD/IUPAC Name]
(2e)-3-(3-{6-[(Trans-4-Aminocyclohexyl)amino]pyrazin-2-Yl}phenyl)prop-2-Enoic Acid
2-Propenoic acid, 3-[3-[6-[(trans-4-aminocyclohexyl)amino]-2-pyrazinyl]phenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-(3-{6-[(trans-4-aminocyclohexyl)amino]-2-pyrazinyl}phényl)acrylique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL494354/
pyrazine inhibitor, 23

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 312.4±30.1 °C
Index of Refraction: 1.663
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.06
Polar Surface Area: 101 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 266.3±3.0 cm3

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