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{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
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ChemBase ID:
323526
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Molecular Formular:
C18H19N7O2
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Molecular Mass:
365.38916
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Monoisotopic Mass:
365.16002288
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SMILES and InChIs
SMILES:
c1(c2n(c(cc2)C)C)nnc(o1)CNCCc1nc(no1)c1ncccc1
Canonical SMILES:
Cc1ccc(n1C)c1nnc(o1)CNCCc1onc(n1)c1ccccn1
InChI:
InChI=1S/C18H19N7O2/c1-12-6-7-14(25(12)2)18-23-22-16(26-18)11-19-10-8-15-21-17(24-27-15)13-5-3-4-9-20-13/h3-7,9,19H,8,10-11H2,1-2H3
InChIKey:
ZLDKQWJOOYIDEU-UHFFFAOYSA-N
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Cite this record
CBID:323526 http://www.chembase.cn/molecule-323526.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
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IUPAC Traditional name
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{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
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Synonyms
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N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
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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)
H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-0.25934386
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LogD (pH = 7.4)
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1.1632366
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Log P
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1.3371843
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Molar Refractivity
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121.4802 cm3
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Polarizability
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38.029636 Å3
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Polar Surface Area
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107.69 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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8
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H Donor
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1
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Log P
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-0.1
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LOG S
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-2.08
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Polar Surface Area
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107.69 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