ChemSpider 2D Image | (2S)-1,3-Benzothiazol-2-yl(2-{[2-(3-pyridinyl)ethyl]amino}-4-pyrimidinyl)acetonitrile | C20H16N6S

(2S)-1,3-Benzothiazol-2-yl(2-{[2-(3-pyridinyl)ethyl]amino}-4-pyrimidinyl)acetonitrile

  • Molecular FormulaC20H16N6S
  • Average mass372.446 Da
  • Monoisotopic mass372.115723 Da
  • ChemSpider ID25059152

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1,3-Benzothiazol-2-yl(2-{[2-(3-pyridinyl)ethyl]amino}-4-pyrimidinyl)acetonitril [German] [ACD/IUPAC Name]
(2S)-1,3-Benzothiazol-2-yl(2-{[2-(3-pyridinyl)ethyl]amino}-4-pyrimidinyl)acetonitrile [ACD/IUPAC Name]
(2S)-1,3-Benzothiazol-2-yl(2-{[2-(3-pyridinyl)éthyl]amino}-4-pyrimidinyl)acétonitrile [French] [ACD/IUPAC Name]
(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile
2-Benzothiazoleacetonitrile, α-[2-[[2-(3-pyridinyl)ethyl]amino]-4-pyrimidinyl]-, (αS)- [ACD/Index Name]
(2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile
345987-15-7 [RN]
AS-601245
JN5
UNII-Y9A2N9O85G

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

Density: 1.4±0.1 g/cm3
Boiling Point: 635.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.2±34.3 °C
Index of Refraction: 1.718
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 78.46
ACD/KOC (pH 5.5): 691.56
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.58
ACD/KOC (pH 7.4): 1098.03
Polar Surface Area: 116 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 73.9±3.0 dyne/cm
Molar Volume: 272.6±3.0 cm3

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