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CAS No. : | 259809-79-5 | MDL No. : | MFCD09839783 |
Formula : | C13H19N3O4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XJOLEDYHJUZKPW-UHFFFAOYSA-N |
M.W : | 313.37 | Pubchem ID : | 22709841 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.62 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 80.31 |
TPSA : | 97.84 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.84 cm/s |
Log Po/w (iLOGP) : | 2.42 |
Log Po/w (XLOGP3) : | 0.53 |
Log Po/w (WLOGP) : | 1.72 |
Log Po/w (MLOGP) : | 0.29 |
Log Po/w (SILICOS-IT) : | 0.72 |
Consensus Log Po/w : | 1.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.06 |
Solubility : | 2.7 mg/ml ; 0.00863 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.16 |
Solubility : | 2.19 mg/ml ; 0.00699 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.01 |
Solubility : | 0.303 mg/ml ; 0.000968 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.73 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66.9% | With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0 - 20℃; for 12 h; | [0161] Method I-Step c: Tert-butyl 2-(methylsulfonyl)-7,8-dihydropyrido[4,3-d]pyrimidine- 6(5H)-carboxylate [0162] Tert-butyl 2-(methylthio)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate (7.38 g, 26.26 mmol) was dissolved in 50 mL CH2CI2 followed by addition of 3- chlorobenzoperoxoic acid (75percent, 12.5 g, 54.50 mmol) slowly at 0 °C. The mixture was stirred at r.t for 12 h. Then saturated NaHCC>3 solution (10 mL) and saturated Na2S2C>3 solution (10 mL) were added, stirred at r.t for 2h. The organic layer was separated and concentrated under reduced pressure. Purification by silica gel column chromatography (petroleum ether:EtOAc = 3:1) to afforded a white solid (5.5 g, 66.9percent). *H NMR (400 MHz, CDC13) δ 8.63 (s, 1H), 4.70 (s, 2H), 3.79 (t, / = 5.9 Hz, 2H), 3.33 (s, 3H), 3.09 (t, / = 5.8 Hz, 2H), 1.49 (s, 9H). |
32% | With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0 - 20℃; for 4 h; | Stage 3: tert-Butyl 2-(methylsulfonyl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate m-CPBA (37.82 g, 109.60 mmol, 4.0 eq.) was added at 0° C. to a solution of tert-butyl 2-(methylthio)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate (7.70 g, 27.40 mmol, 1.0 eq.) in DCM (150 ml), and the mixture was stirred for 4 hours at RT. The reaction mixture was diluted with DCM (200 ml), washed with sat. sodium hydrogen carbonate solution (2*300 ml), water and sat. NaCl solution (in each case 300 ml), dried over sodium sulfate, concentrated under reduced pressure and purified by column chromatography (silica gel, 35percent ethyl acetate in hexane). Yield: 32percent (2.8 g, 8.95 mmol) |
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