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3-{[4-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
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ChemBase ID:
398948
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Molecular Formular:
C16H18N6O3
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Molecular Mass:
342.35252
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Monoisotopic Mass:
342.14403847
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SMILES and InChIs
SMILES:
c1(nc(cc(n1)C)NCc1nc(on1)COC)Nc1cc(O)ccc1
Canonical SMILES:
COCc1onc(n1)CNc1cc(C)nc(n1)Nc1cccc(c1)O
InChI:
InChI=1S/C16H18N6O3/c1-10-6-13(17-8-14-20-15(9-24-2)25-22-14)21-16(18-10)19-11-4-3-5-12(23)7-11/h3-7,23H,8-9H2,1-2H3,(H2,17,18,19,21)
InChIKey:
GQUTVODTIWSSFU-UHFFFAOYSA-N
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Cite this record
CBID:398948 http://www.chembase.cn/molecule-398948.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{[4-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
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IUPAC Traditional name
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3-{[4-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
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Synonyms
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3-{[4-({[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
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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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9.630807
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H Acceptors
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8
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H Donor
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3
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LogD (pH = 5.5)
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0.9033978
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LogD (pH = 7.4)
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1.950259
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Log P
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2.0254145
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Molar Refractivity
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93.8677 cm3
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Polarizability
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33.768658 Å3
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Polar Surface Area
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118.22 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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3
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Log P
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0.5
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LOG S
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-2.0
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Polar Surface Area
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118.22 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent