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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
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ChemBase ID:
370551
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Molecular Formular:
C17H23N7OS
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Molecular Mass:
373.47582
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Monoisotopic Mass:
373.16847939
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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
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Cite this record
CBID:370551 http://www.chembase.cn/molecule-370551.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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6-[(2S)-2-isopropyl-4-methylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
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Synonyms
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6-[(2S)-2-isopropyl-4-methyl-1-piperazinyl]-N-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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16.17999
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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0.6650755
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LogD (pH = 7.4)
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2.4246745
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Log P
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3.096214
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Molar Refractivity
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107.183 cm3
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Polarizability
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37.811092 Å3
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Polar Surface Area
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83.21 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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4.22
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LOG S
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-3.61
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Polar Surface Area
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83.21 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent