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| CAS No.: | 862189-95-5 |
|---|---|
| Name: | MIRODENAFIL |
| Molecular Structure: | |
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| Formula: | C26H37N5O5S |
| Molecular Weight: | 531.67 |
| Synonyms: | 1-Piperazineethanol,4-[[3-(5-ethyl-4,5-dihydro-4-oxo-7-propyl-1H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl]-(9CI);Mirodenafil; |
| EINECS: | 1533716-785-6 |
| Density: | 1.339 g/cm3 |
| Boiling Point: | 730.447 °C at 760 mmHg |
| Flash Point: | 395.56 °C |
| PSA: | 129.14000 |
| LogP: | 3.40800 |
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Specification
The Mirodenafil with the CAS number 862189-95-5 is also called 4H-Pyrrolo[3,2-d]pyrimidin-4-one,5-ethyl-3,5-dihydro-2-[5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]-2-propoxyphenyl]-7-propyl-. The IUPAC name is 5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-1H-pyrrolo[3,2-d]pyrimidin-4-one. Its molecular formula is C26H37N5O5S. This chemical is an experimental drug belonging to a class of drugs called PDE5 inhibitors.
The properties of the Mirodenafil are: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 512; (6)ACD/BCF (pH 7.4): 772; (7)ACD/KOC (pH 5.5): 2686; (8)ACD/KOC (pH 7.4): 4053; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 124.85 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 142.446 cm3; (15)Molar Volume: 397.029 cm3; (16)Polarizability: 56.47×10-24cm3; (17)Surface Tension: 52.756 dyne/cm; (18)Enthalpy of Vaporization: 111.913 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2\N=C(/Nc1c(cn(c12)CC)CCC)c3cc(ccc3OCCC)S(=O)(=O)N4CCN(CCO)CC4
(2)InChI: InChI=1/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)
(3)InChIKey: MIJFNYMSCFYZNY-UHFFFAOYAL