ChemSpider 2D Image | 6-Ethyl-5-{3-[3-(5-isoquinolinyl)-5-methoxyphenyl]-1-butyn-1-yl}-2,4-pyrimidinediamine | C26H25N5O

6-Ethyl-5-{3-[3-(5-isoquinolinyl)-5-methoxyphenyl]-1-butyn-1-yl}-2,4-pyrimidinediamine

  • Molecular FormulaC26H25N5O
  • Average mass423.510 Da
  • Monoisotopic mass423.205902 Da
  • ChemSpider ID29419477

More details:






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

2,4-Pyrimidinediamine, 6-ethyl-5-[3-[3-(5-isoquinolinyl)-5-methoxyphenyl]-1-butyn-1-yl]- [ACD/Index Name]
6-Ethyl-5-{3-[3-(5-isochinolinyl)-5-methoxyphenyl]-1-butin-1-yl}-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-Éthyl-5-{3-[3-(5-isoquinoléinyl)-5-méthoxyphényl]-1-butyn-1-yl}-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
6-Ethyl-5-{3-[3-(5-isoquinolinyl)-5-methoxyphenyl]-1-butyn-1-yl}-2,4-pyrimidinediamine [ACD/IUPAC Name]
10.1016/j.bmcl.2013.01.008

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 701.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.0±35.7 °C
Index of Refraction: 1.692
Molar Refractivity: 126.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 98.88
ACD/KOC (pH 5.5): 395.31
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1686.57
ACD/KOC (pH 7.4): 6742.98
Polar Surface Area: 100 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 74.2±5.0 dyne/cm
Molar Volume: 330.3±5.0 cm3

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