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3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
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ChemBase ID:
360260
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Molecular Formular:
C16H22N6O2S
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Molecular Mass:
362.44988
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Monoisotopic Mass:
362.15249497
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SMILES and InChIs
SMILES:
c1(sc(nn1)CC)NC(=O)NCC(N1CCOCC1)c1cnccc1
Canonical SMILES:
CCc1nnc(s1)NC(=O)NCC(c1cccnc1)N1CCOCC1
InChI:
InChI=1S/C16H22N6O2S/c1-2-14-20-21-16(25-14)19-15(23)18-11-13(12-4-3-5-17-10-12)22-6-8-24-9-7-22/h3-5,10,13H,2,6-9,11H2,1H3,(H2,18,19,21,23)
InChIKey:
TVUZODHUGABLLP-UHFFFAOYSA-N
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Cite this record
CBID:360260 http://www.chembase.cn/molecule-360260.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
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IUPAC Traditional name
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3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
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Synonyms
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N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)urea
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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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10.344288
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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0.47611615
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LogD (pH = 7.4)
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0.74543124
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Log P
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0.7506952
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Molar Refractivity
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97.586 cm3
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Polarizability
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36.332214 Å3
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Polar Surface Area
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92.27 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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2
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Log P
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1.01
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LOG S
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-1.41
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Polar Surface Area
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92.27 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