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N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-4-ylsulfanyl)acetamide

ChemBase ID: 470530
Molecular Formular: C17H21N3OS
Molecular Mass: 315.43314
Monoisotopic Mass: 315.14053331
SMILES and InChIs

SMILES:
C(=O)(N(C(Cc1nccc(c1)C)C)C)CSc1ccncc1
Canonical SMILES:
Cc1ccnc(c1)CC(N(C(=O)CSc1ccncc1)C)C
InChI:
InChI=1S/C17H21N3OS/c1-13-4-9-19-15(10-13)11-14(2)20(3)17(21)12-22-16-5-7-18-8-6-16/h4-10,14H,11-12H2,1-3H3
InChIKey:
HKVITQOZXLMRAW-UHFFFAOYSA-N

Cite this record

CBID:470530 http://www.chembase.cn/molecule-470530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-4-ylsulfanyl)acetamide
IUPAC Traditional name
N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-4-ylsulfanyl)acetamide
Synonyms
N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-2-(pyridin-4-ylthio)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33968925 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 18.847376  H Acceptors
H Donor LogD (pH = 5.5) 1.6469314 
LogD (pH = 7.4) 1.9414439  Log P 1.9461312 
Molar Refractivity 90.6007 cm3 Polarizability 35.190998 Å3
Polar Surface Area 46.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.78  LOG S -1.72 
Polar Surface Area 46.09 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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