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1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
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ChemBase ID:
470427
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Molecular Formular:
C18H25N5OS
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Molecular Mass:
359.489
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Monoisotopic Mass:
359.17798145
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SMILES and InChIs
SMILES:
c12=NCCCn1c(CC(=O)N1CC(c3n(ccn3)CC)CCC1)cs2
Canonical SMILES:
CCn1ccnc1C1CCCN(C1)C(=O)Cc1csc2=NCCCn12
InChI:
InChI=1S/C18H25N5OS/c1-2-21-10-7-19-17(21)14-5-3-8-22(12-14)16(24)11-15-13-25-18-20-6-4-9-23(15)18/h7,10,13-14H,2-6,8-9,11-12H2,1H3
InChIKey:
QLPRYCOZKRBGFW-UHFFFAOYSA-N
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Cite this record
CBID:470427 http://www.chembase.cn/molecule-470427.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
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IUPAC Traditional name
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1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
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Synonyms
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3-{2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
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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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4
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H Donor
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0
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LogD (pH = 5.5)
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-1.2621791
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LogD (pH = 7.4)
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0.54287225
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Log P
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0.6612832
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Molar Refractivity
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102.2295 cm3
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Polarizability
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38.425854 Å3
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Polar Surface Area
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53.73 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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0
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Log P
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0.95
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LOG S
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-2.63
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Polar Surface Area
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53.73 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent