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4-ethyl-3-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 321244
Molecular Formular: C17H21N7O2
Molecular Mass: 355.39434
Monoisotopic Mass: 355.17567295
SMILES and InChIs

SMILES:
c1(n2c(nc1C)nccc2)C(=O)N1CC(c2n(c(=O)[nH]n2)CC)CCC1
Canonical SMILES:
CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1c(C)nc2n1cccn2
InChI:
InChI=1S/C17H21N7O2/c1-3-23-14(20-21-17(23)26)12-6-4-8-22(10-12)15(25)13-11(2)19-16-18-7-5-9-24(13)16/h5,7,9,12H,3-4,6,8,10H2,1-2H3,(H,21,26)
InChIKey:
GZQKYTSHOMOEKI-UHFFFAOYSA-N

Cite this record

CBID:321244 http://www.chembase.cn/molecule-321244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-3-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
4-ethyl-5-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)-2H-1,2,4-triazol-3-one
Synonyms
4-ethyl-5-{1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11118317 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 10.133051  H Acceptors
H Donor LogD (pH = 5.5) -0.370437 
LogD (pH = 7.4) -0.37109482  Log P -0.37035197 
Molar Refractivity 96.5255 cm3 Polarizability 35.286278 Å3
Polar Surface Area 95.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.15  LOG S -2.12 
Polar Surface Area 101.18 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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