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9-hydroxy-3-[4-(thian-4-yl)piperazine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

ChemBase ID: 470285
Molecular Formular: C18H22N4O3S
Molecular Mass: 374.45728
Monoisotopic Mass: 374.14126158
SMILES and InChIs

SMILES:
c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCN(CC1)C1CCSCC1
Canonical SMILES:
O=C(c1cnc2n(c1=O)cccc2O)N1CCN(CC1)C1CCSCC1
InChI:
InChI=1S/C18H22N4O3S/c23-15-2-1-5-22-16(15)19-12-14(18(22)25)17(24)21-8-6-20(7-9-21)13-3-10-26-11-4-13/h1-2,5,12-13,23H,3-4,6-11H2
InChIKey:
DAISSGMBVBBVDW-UHFFFAOYSA-N

Cite this record

CBID:470285 http://www.chembase.cn/molecule-470285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-hydroxy-3-[4-(thian-4-yl)piperazine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
IUPAC Traditional name
9-hydroxy-3-[4-(thian-4-yl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
Synonyms
9-hydroxy-3-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

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 9.5668125  H Acceptors
H Donor LogD (pH = 5.5) -2.158671 
LogD (pH = 7.4) -0.4125884  Log P 0.069957875 
Molar Refractivity 103.0896 cm3 Polarizability 38.627506 Å3
Polar Surface Area 76.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.05  LOG S -3.28 
Polar Surface Area 78.15 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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