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N5-methyl-N5-(oxan-4-ylmethyl)-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
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ChemBase ID:
470124
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Molecular Formular:
C16H20N6O2S
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Molecular Mass:
360.434
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Monoisotopic Mass:
360.13684491
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SMILES and InChIs
SMILES:
c12nc(c(nc1non2)NCc1sccc1)N(CC1CCOCC1)C
Canonical SMILES:
CN(c1nc2nonc2nc1NCc1cccs1)CC1CCOCC1
InChI:
InChI=1S/C16H20N6O2S/c1-22(10-11-4-6-23-7-5-11)16-15(17-9-12-3-2-8-25-12)18-13-14(19-16)21-24-20-13/h2-3,8,11H,4-7,9-10H2,1H3,(H,17,18,20)
InChIKey:
VVLSZQBOMRIBQU-UHFFFAOYSA-N
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Cite this record
CBID:470124 http://www.chembase.cn/molecule-470124.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N5-methyl-N5-(oxan-4-ylmethyl)-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
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IUPAC Traditional name
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N5-methyl-N5-(oxan-4-ylmethyl)-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
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Synonyms
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N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-N'-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
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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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16.227255
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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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2.366811
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LogD (pH = 7.4)
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2.366811
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Log P
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2.366811
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Molar Refractivity
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101.012 cm3
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Polarizability
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35.185444 Å3
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Polar Surface Area
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89.2 Å2
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Rotatable Bonds
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6
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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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3.97
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LOG S
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-4.08
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Polar Surface Area
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89.2 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent