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N-methyl-2-{4-[2-(pyrimidin-2-yl)acetyl]morpholin-3-yl}-N-(thian-4-yl)acetamide

ChemBase ID: 862968
Molecular Formular: C18H26N4O3S
Molecular Mass: 378.48904
Monoisotopic Mass: 378.17256171
SMILES and InChIs

SMILES:
C(=O)(N1C(CC(=O)N(C2CCSCC2)C)COCC1)Cc1ncccn1
Canonical SMILES:
CN(C(=O)CC1COCCN1C(=O)Cc1ncccn1)C1CCSCC1
InChI:
InChI=1S/C18H26N4O3S/c1-21(14-3-9-26-10-4-14)17(23)11-15-13-25-8-7-22(15)18(24)12-16-19-5-2-6-20-16/h2,5-6,14-15H,3-4,7-13H2,1H3
InChIKey:
IAZNNMTVIMMHFY-UHFFFAOYSA-N

Cite this record

CBID:862968 http://www.chembase.cn/molecule-862968.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-2-{4-[2-(pyrimidin-2-yl)acetyl]morpholin-3-yl}-N-(thian-4-yl)acetamide
IUPAC Traditional name
N-methyl-2-{4-[2-(pyrimidin-2-yl)acetyl]morpholin-3-yl}-N-(thian-4-yl)acetamide
Synonyms
N-methyl-2-[4-(2-pyrimidinylacetyl)-3-morpholinyl]-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.039027072  LogD (pH = 7.4) 0.039035723 
Log P 0.039035834  Molar Refractivity 100.9038 cm3
Polarizability 39.075912 Å3 Polar Surface Area 75.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.13  LOG S -3.16 
Polar Surface Area 75.63 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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