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| CAS No.: | 831217-01-7 |
|---|---|
| Name: | Acetildenafil |
| Molecular Structure: | |
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| Formula: | C25H34N6O3 |
| Molecular Weight: | 466.58 |
| Synonyms: | 7H-Pyrazolo[4,3-d]pyrimidin-7-one,5-[2-ethoxy-5-[(4-ethyl-1-piperazinyl)acetyl]phenyl]-1,4-dihydro-1-methyl-3-propyl-(9CI);Hongdenafil;5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one; |
| EINECS: | 202-303-5 |
| Density: | 1.28 g/cm3 |
| Melting Point: | 131-133 °C |
| Boiling Point: | 656.7±65.0 °C(Predicted) |
| Appearance: | off-white to pale yelow solid |
| PSA: | 96.35000 |
| LogP: | 2.37080 |
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Specification
The Acetildenafil, with the CAS registry number 831217-01-7, has the systematic name of 5-[2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one. It is a kind of off-white to pale yelow solid, and belongs to the folowing product categories: All Inhibitors; Bases & Related Reagents; Inhibitors; Intermediates & Fine Chemicals; Nucleotides; Pharmaceuticals. And the molecular formula of the chemical is C25H34N6O3.
The characteristics of Acetildenafil are as followings: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.608; (4)ACD/LogD (pH 7.4): 2.249; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 24.227; (7)ACD/KOC (pH 5.5): 6.022; (8)ACD/KOC (pH 7.4): 263.178; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 92.06 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 130.952 cm3; (15)Molar Volume: 364.641 cm3; (16)Polarizability: 51.913×10-24cm3; (17)Surface Tension: 48.548 dyne/cm; (18)Density: 1.28 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCCc1c2c(c(=O)[nH]c(n2)c3cc(ccc3OCC)C(=O)CN4CCN(CC4)CC)n(n1)C
(2)InChI: InChI=1/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)
(3)InChIKey: RRBRQNALHKQCAI-UHFFFAOYAK