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2-(methylsulfanyl)-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine

ChemBase ID: 510256
Molecular Formular: C19H18N4OS
Molecular Mass: 350.43742
Monoisotopic Mass: 350.12013222
SMILES and InChIs

SMILES:
n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1c(nccc1)SC)C2
Canonical SMILES:
CSc1ncccc1C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
InChI:
InChI=1S/C19H18N4OS/c1-25-18-14(8-5-10-20-18)19(24)23-11-9-15-16(12-23)22-17(21-15)13-6-3-2-4-7-13/h2-8,10H,9,11-12H2,1H3,(H,21,22)
InChIKey:
JQLWOASMZADOQI-UHFFFAOYSA-N

Cite this record

CBID:510256 http://www.chembase.cn/molecule-510256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine
IUPAC Traditional name
2-(methylsulfanyl)-3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine
Synonyms
5-{[2-(methylthio)pyridin-3-yl]carbonyl}-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40497394 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 11.739908  H Acceptors
H Donor LogD (pH = 5.5) 2.483779 
LogD (pH = 7.4) 2.715648  Log P 2.7196739 
Molar Refractivity 111.2896 cm3 Polarizability 38.633884 Å3
Polar Surface Area 61.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.0  LOG S -3.46 
Polar Surface Area 61.88 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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