ChemSpider 2D Image | N-[3-(4-{[(1S)-2-Hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-beta-alaninamide | C31H31N5O3

N-[3-(4-{[(1S)-2-Hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N3,N3-dimethyl-β-alaninamide

  • Molecular FormulaC31H31N5O3
  • Average mass521.609 Da
  • Monoisotopic mass521.242676 Da
  • ChemSpider ID29403965
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

N-[3-(4-{[(1S)-2-Hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N3,N3-dimethyl-β-alaninamid [German] [ACD/IUPAC Name]
N-[3-(4-{[(1S)-2-Hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N3,N3-dimethyl-β-alaninamide [ACD/IUPAC Name]
N-[3-(4-{[(1S)-2-Hydroxy-1-phényléthyl]amino}-6-phénylfuro[2,3-d]pyrimidin-5-yl)phényl]-N3,N3-diméthyl-β-alaninamide [French] [ACD/IUPAC Name]
Propanamide, 3-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]- [ACD/Index Name]
10.1021/jm400072p
KJ8

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

Density: 1.3±0.1 g/cm3
Boiling Point: 739.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 401.0±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 153.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 6.68
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 57.59
ACD/KOC (pH 7.4): 358.89
Polar Surface Area: 104 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 408.1±3.0 cm3

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