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5,8-dimethyl-2-{[(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-4-ol

ChemBase ID: 470678
Molecular Formular: C16H17N3OS
Molecular Mass: 299.39068
Monoisotopic Mass: 299.10923318
SMILES and InChIs

SMILES:
c12c(c(cc(n1)CNCc1nccs1)O)c(ccc2C)C
Canonical SMILES:
Cc1ccc(c2c1nc(CNCc1nccs1)cc2O)C
InChI:
InChI=1S/C16H17N3OS/c1-10-3-4-11(2)16-15(10)13(20)7-12(19-16)8-17-9-14-18-5-6-21-14/h3-7,17H,8-9H2,1-2H3,(H,19,20)
InChIKey:
MINPDRQCGXEXCY-UHFFFAOYSA-N

Cite this record

CBID:470678 http://www.chembase.cn/molecule-470678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,8-dimethyl-2-{[(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-4-ol
IUPAC Traditional name
5,8-dimethyl-2-{[(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-4-ol
Synonyms
5,8-dimethyl-2-{[(1,3-thiazol-2-ylmethyl)amino]methyl}quinolin-4-ol

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 10.355734  H Acceptors
H Donor LogD (pH = 5.5) 2.3519142 
LogD (pH = 7.4) 2.9336705  Log P 2.950431 
Molar Refractivity 83.9164 cm3 Polarizability 33.651882 Å3
Polar Surface Area 58.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.86  LOG S -3.67 
Polar Surface Area 58.04 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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