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| CAS No.: | 802539-81-7 |
|---|---|
| Name: | PHA-848125 |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C25H32N8O |
| Molecular Weight: | 460.582 |
| Synonyms: | 4,5-DIHYDRO-N,1,4,4-TETRAMETHYL-8-[[4-(4-METHYL-1-PIPERAZINYL)PHENYL]AMINO]-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE |
| Density: | 1.33 g/cm3 |
| Melting Point: | 190 °C |
| PSA: | 94.70000 |
| LogP: | 3.21650 |
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- Total:28 Page 1 of 1 1
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Specification
This chemical is called PHA 848125, and its systematic name is N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide. With the molecular formula of C25H32N8O, its molecular weight is 460.58. The CAS registry number of this chemical is 802539-81-7.
Other characteristics of the PHA 848125 can be summarised as followings: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1.12; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2.93; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 49.66; (8)#H bond acceptors: 9; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 91.21 Å2; (12)Index of Refraction: 1.691; (13)Molar Refractivity: 132.61 cm3; (14)Molar Volume: 346.2 cm3; (15)Polarizability: 52.57×10-24cm3; (16)Surface Tension: 51.9 dyne/cm; (17)Density: 1.33 g/cm3.
You can still convert the following datas into molecular structure:
1.SMILES: CN1CCN(CC1)c5ccc(Nc3nc4c2n(C)nc(C(=O)NC)c2C(C)(C)Cc4cn3)cc5
2.InChI: InChI=1/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
3.InChIKey: RXZMYLDMFYNEIM-UHFFFAOYAO