ChemSpider 2D Image | 4-[5-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]butanamide | C22H28N8O

4-[5-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]butanamide

  • Molecular FormulaC22H28N8O
  • Average mass420.511 Da
  • Monoisotopic mass420.238617 Da
  • ChemSpider ID22143498

More details:

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

1H-Tetrazole-1-butanamide, 5-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]- [ACD/Index Name]
4-[5-(3,4-Dihydro-2(1H)-isochinolinylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]butanamid [German] [ACD/IUPAC Name]
4-[5-(3,4-Dihydro-2(1H)-isoquinoléinylméthyl)-1H-tétrazol-1-yl]-N-méthyl-N-[1-(4-pyrimidinyl)éthyl]butanamide [French] [ACD/IUPAC Name]
4-[5-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]butanamide [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 668.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 358.0±31.5 °C
Index of Refraction: 1.673
Molar Refractivity: 121.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.19
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.53
ACD/KOC (pH 7.4): 67.24
Polar Surface Area: 93 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 323.9±7.0 cm3

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