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methyl 4-[2-amino-3-cyano-6-(5-methylpyridin-2-yl)pyridin-4-yl]thiophene-2-carboxylate

ChemBase ID: 865616
Molecular Formular: C18H14N4O2S
Molecular Mass: 350.39436
Monoisotopic Mass: 350.08374671
SMILES and InChIs

SMILES:
c1(c(c2cc(sc2)C(=O)OC)cc(nc1N)c1ncc(cc1)C)C#N
Canonical SMILES:
COC(=O)c1scc(c1)c1cc(nc(c1C#N)N)c1ccc(cn1)C
InChI:
InChI=1S/C18H14N4O2S/c1-10-3-4-14(21-8-10)15-6-12(13(7-19)17(20)22-15)11-5-16(25-9-11)18(23)24-2/h3-6,8-9H,1-2H3,(H2,20,22)
InChIKey:
JCXZKFWFNCLFFC-UHFFFAOYSA-N

Cite this record

CBID:865616 http://www.chembase.cn/molecule-865616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-[2-amino-3-cyano-6-(5-methylpyridin-2-yl)pyridin-4-yl]thiophene-2-carboxylate
IUPAC Traditional name
methyl 4-[2-amino-3-cyano-6-(5-methylpyridin-2-yl)pyridin-4-yl]thiophene-2-carboxylate
Synonyms
methyl 4-(6-amino-5-cyano-5'-methyl-2,2'-bipyridin-4-yl)thiophene-2-carboxylate

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)
Acid pKa 19.007896  H Acceptors
H Donor LogD (pH = 5.5) 3.652527 
LogD (pH = 7.4) 3.6554227  Log P 3.65546 
Molar Refractivity 95.9645 cm3 Polarizability 38.274746 Å3
Polar Surface Area 101.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.32  LOG S -4.86 
Polar Surface Area 101.89 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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