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ethyl 2-{methyl[5-({[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate

ChemBase ID: 470645
Molecular Formular: C19H22N6O3
Molecular Mass: 382.41638
Monoisotopic Mass: 382.17533859
SMILES and InChIs

SMILES:
n1c(oc(n1)CNCc1cnc(nc1)N(CC(=O)OCC)C)c1ccccc1
Canonical SMILES:
CCOC(=O)CN(c1ncc(cn1)CNCc1nnc(o1)c1ccccc1)C
InChI:
InChI=1S/C19H22N6O3/c1-3-27-17(26)13-25(2)19-21-10-14(11-22-19)9-20-12-16-23-24-18(28-16)15-7-5-4-6-8-15/h4-8,10-11,20H,3,9,12-13H2,1-2H3
InChIKey:
KLSRYKSGKCUDKB-UHFFFAOYSA-N

Cite this record

CBID:470645 http://www.chembase.cn/molecule-470645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-{methyl[5-({[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate
IUPAC Traditional name
ethyl 2-{methyl[5-({[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate
Synonyms
ethyl {methyl[5-({[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetate

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)
H Acceptors H Donor
LogD (pH = 5.5) 0.3068728  LogD (pH = 7.4) 1.1453866 
Log P 1.1794491  Molar Refractivity 115.914 cm3
Polarizability 39.851864 Å3 Polar Surface Area 106.27 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.17  LOG S -2.15 
Polar Surface Area 106.27 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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