ChemSpider 2D Image | N-{2-[5-(4-{[(4,6-Diamino-2-pyrimidinyl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide | C21H28N6O4S3

N-{2-[5-(4-{[(4,6-Diamino-2-pyrimidinyl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide

  • Molecular FormulaC21H28N6O4S3
  • Average mass524.680 Da
  • Monoisotopic mass524.133423 Da
  • ChemSpider ID30832671

More details:






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

Methanesulfonamide, N-[2-[5-[4-[[(4,6-diamino-2-pyrimidinyl)thio]methyl]-5-propyl-2-thiazolyl]-2-methoxyphenoxy]ethyl]- [ACD/Index Name]
N-{2-[5-(4-{[(4,6-Diamino-2-pyrimidinyl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide [ACD/IUPAC Name]
N-{2-[5-(4-{[(4,6-Diamino-2-pyrimidinyl)sulfanyl]méthyl}-5-propyl-1,3-thiazol-2-yl)-2-méthoxyphénoxy]éthyl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{2-[5-(4-{[(4,6-Diamino-2-pyrimidinyl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methansulfonamid [German] [ACD/IUPAC Name]
N-{2-[5-(4-{[(4,6-Diaminopyrimidin-2-Yl)sulfanyl]methyl}-5-Propyl-1,3-Thiazol-2-Yl)-2-Methoxyphenoxy]ethyl}methanesulfonamide
10.1021/jm400457y
1QC

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

Density: 1.4±0.1 g/cm3
Boiling Point: 785.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 428.6±35.7 °C
Index of Refraction: 1.666
Molar Refractivity: 135.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 52.41
ACD/KOC (pH 5.5): 539.96
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.02
ACD/KOC (pH 7.4): 742.01
Polar Surface Area: 217 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 79.8±5.0 dyne/cm
Molar Volume: 365.8±5.0 cm3

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