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N-benzyl-6-[3-(methoxymethyl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
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ChemBase ID:
470578
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Molecular Formular:
C17H20N6O2
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Molecular Mass:
340.3797
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Monoisotopic Mass:
340.16477391
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SMILES and InChIs
SMILES:
n1c2c(nc(c1N1CC(CC1)COC)NCc1ccccc1)non2
Canonical SMILES:
COCC1CCN(C1)c1nc2nonc2nc1NCc1ccccc1
InChI:
InChI=1S/C17H20N6O2/c1-24-11-13-7-8-23(10-13)17-16(18-9-12-5-3-2-4-6-12)19-14-15(20-17)22-25-21-14/h2-6,13H,7-11H2,1H3,(H,18,19,21)
InChIKey:
OXGQTAPWCJEXQF-UHFFFAOYSA-N
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Cite this record
CBID:470578 http://www.chembase.cn/molecule-470578.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-benzyl-6-[3-(methoxymethyl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
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IUPAC Traditional name
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N-benzyl-6-[3-(methoxymethyl)pyrrolidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
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Synonyms
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N-benzyl-6-[3-(methoxymethyl)-1-pyrrolidinyl][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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16.730932
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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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2.0509179
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LogD (pH = 7.4)
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2.0509179
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Log P
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2.0509179
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Molar Refractivity
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99.4223 cm3
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Polarizability
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34.626766 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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3.82
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LOG S
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-4.46
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Polar Surface Area
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89.2 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent