Name: 4-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-3-piperidinylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl]-2-methyl-3-butyn-2-ol
SKU: 937174-76-0

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Basic Information

Molecular Structure:
CAS No.:	937174-76-0
Name:	4-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-3-piperidinylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl]-2-methyl-3-butyn-2-ol
Article Data:	2

Formula:	C₂₁H₂₇N₇O₃
Molecular Weight:	425.49
Synonyms:	3-butyn-2-ol, 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-3-piperidinylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl]-2-methyl-;
Density:	1.41 g/cm³
Boiling Point:	683.8 °C at 760 mmHg
Flash Point:	367.3 °C
Hazard Symbols:	T
Risk Codes:	25
Safety:	45
PSA:	137.14000
LogP:	2.49420

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Specification

The GSK 690693 with the cas number 937174-76-0 is also called 3-butyn-2-ol, 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-3-piperidinylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl]-2-methyl-. The systematic name is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(3S)-3-piperidyl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methyl-but-3-yn-2-ol. Its molecular formula is C₂₁H₂₇N₇O₃. This chemical should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 4.35; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.25; (4)ACD/LogD (pH 7.4): 1.52; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.76; (7)ACD/KOC (pH 5.5): 4.41; (8)ACD/KOC (pH 7.4): 8.21; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 94.57 Å²; (13)Index of Refraction: 1.682; (14)Molar Refractivity: 113.88 cm³; (15)Molar Volume: 300.4 cm³; (16)Polarizability: 45.14×10^-24cm³; (17)Surface Tension: 56.1 dyne/cm; (18)Enthalpy of Vaporization: 105.34 kJ/mol; (19)Vapour Pressure: 1.24×10^-19mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC4CCCNC4
(2)InChI: InChI=1/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
(3)InChIKey: KGPGFQWBCSZGEL-ZDUSSCGKBL