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6-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

ChemBase ID: 370551
Molecular Formular: C17H23N7OS
Molecular Mass: 373.47582
Monoisotopic Mass: 373.16847939
SMILES and InChIs

SMILES:
n1c2c(nc(c1N1[C@H](CN(CC1)C)C(C)C)NCc1sccc1)non2
Canonical SMILES:
CN1CCN([C@H](C1)C(C)C)c1nc2nonc2nc1NCc1cccs1
InChI:
InChI=1S/C17H23N7OS/c1-11(2)13-10-23(3)6-7-24(13)17-16(18-9-12-5-4-8-26-12)19-14-15(20-17)22-25-21-14/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H,18,19,21)/t13-/m1/s1
InChIKey:
JQDRIKIIYSPBGK-CYBMUJFWSA-N

Cite this record

CBID:370551 http://www.chembase.cn/molecule-370551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
IUPAC Traditional name
6-[(2S)-2-isopropyl-4-methylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
Synonyms
6-[(2S)-2-isopropyl-4-methyl-1-piperazinyl]-N-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.17999  H Acceptors
H Donor LogD (pH = 5.5) 0.6650755 
LogD (pH = 7.4) 2.4246745  Log P 3.096214 
Molar Refractivity 107.183 cm3 Polarizability 37.811092 Å3
Polar Surface Area 83.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.22  LOG S -3.61 
Polar Surface Area 83.21 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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