-
Name
(2S)-1-[3-Ethyl-7-[[(1-oxido-3-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-piperidineethanol
- EINECS 214-589-6
- CAS No. 779353-01-4
- Density 1.337 g/cm3
- Solubility
- Melting Point
- Formula C21H28N6O2
- Boiling Point
- Molecular Weight 396.492
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Dinaciclib; cc-241;
- PSA 91.15000
- LogP 3.21160
Dinaciclib Specification
This chemical is called Dinaciclib, and its systematic name is 2-Piperidineethanol, 1-(3-ethyl-7-(((1-oxido-3-pyridinyl)methyl)amino)pyrazolo(1,5-a)pyrimidin-5-yl)-, (2S)-. With the molecular formula of C21H28N6O2, its molecular weight is 396.49. The CAS registry number of this chemical is 779353-01-4.
Other characteristics of the Dinaciclib can be summarised as followings: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.36; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.196; (7)ACD/KOC (pH 7.4): 30.579; (8)#H bond acceptors: 8; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 91.15 Å2; (12)Index of Refraction: 1.677; (13)Molar Refractivity: 111.682 cm3; (14)Molar Volume: 296.616 cm3; (15)Polarizability: 44.274×10-24cm3; (16)Surface Tension: 56.012 dyne/cm; (17)Density: 1.337 g/cm3.
You can still convert the following datas into molecular structure:
1.SMILES: CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)[O-])N4CCCC[C@H]4CCO
2.InChI: InChI=1/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
3.InChIKey: PIMQWRZWLQKKBJ-SFHVURJKBB
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