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Search term: SHQGADSMADPNBQ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-{(1S)-1-[(Z)-(6-Chloro-3,3-dimethyl-3,4-dihydro-1(2H)-isoquinolinylidene)amino]-2-[2-propyl-4-(1H-pyrazol-4-yl)-3-thienyl]ethyl}-4(5H)-pyrimidinone | C27H29ClN6OS

2-{(1S)-1-[(Z)-(6-Chloro-3,3-dimethyl-3,4-dihydro-1(2H)-isoquinolinylidene)amino]-2-[2-propyl-4-(1H-pyrazol-4-yl)-3-thienyl]ethyl}-4(5H)-pyrimidinone

  • Molecular FormulaC27H29ClN6OS
  • Average mass521.077 Da
  • Monoisotopic mass520.181213 Da
  • ChemSpider ID35033574
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-{(1S)-1-[(Z)-(6-Chlor-3,3-dimethyl-3,4-dihydro-1(2H)-isochinolinyliden)amino]-2-[2-propyl-4-(1H-pyrazol-4-yl)-3-thienyl]ethyl}-4(5H)-pyrimidinon [German] [ACD/IUPAC Name]
2-{(1S)-1-[(Z)-(6-Chloro-3,3-diméthyl-3,4-dihydro-1(2H)-isoquinoléinylidène)amino]-2-[2-propyl-4-(1H-pyrazol-4-yl)-3-thiényl]éthyl}-4(5H)-pyrimidinone [French] [ACD/IUPAC Name]
2-{(1S)-1-[(Z)-(6-Chloro-3,3-dimethyl-3,4-dihydro-1(2H)-isoquinolinylidene)amino]-2-[2-propyl-4-(1H-pyrazol-4-yl)-3-thienyl]ethyl}-4(5H)-pyrimidinone [ACD/IUPAC Name]
2-{(1s)-1-{[(1z)-6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1(2h)-Ylidene]amino}-2-[2-Propyl-4-(1h-Pyrazol-4-Yl)thiophen-3-Yl]ethyl}pyrimidin-4(5h)-One
4(5H)-Pyrimidinone, 2-[(1S)-1-[[(1Z)-6-chloro-3,4-dihydro-3,3-dimethyl-1(2H)-isoquinolinylidene]amino]-2-[2-propyl-4-(1H-pyrazol-4-yl)-3-thienyl]ethyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 710.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 383.2±35.7 °C
Index of Refraction: 1.702
Molar Refractivity: 145.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 116.46
ACD/KOC (pH 5.5): 358.01
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 2633.21
ACD/KOC (pH 7.4): 8094.91
Polar Surface Area: 123 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 376.2±7.0 cm3

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