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4-[4-oxo-7-(2-propoxyacetyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

ChemBase ID: 370871
Molecular Formular: C19H22N4O4
Molecular Mass: 370.40238
Monoisotopic Mass: 370.1641052
SMILES and InChIs

SMILES:
c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)COCCC)CC2
Canonical SMILES:
CCCOCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
InChI:
InChI=1S/C19H22N4O4/c1-2-9-27-11-16(24)23-8-7-14-15(10-23)21-18(22-19(14)26)13-5-3-12(4-6-13)17(20)25/h3-6H,2,7-11H2,1H3,(H2,20,25)(H,21,22,26)
InChIKey:
GDFKQIPMIRXEAH-UHFFFAOYSA-N

Cite this record

CBID:370871 http://www.chembase.cn/molecule-370871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-oxo-7-(2-propoxyacetyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
IUPAC Traditional name
4-[4-oxo-7-(2-propoxyacetyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
Synonyms
4-[4-oxo-7-(propoxyacetyl)-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18334564 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 8.996569  H Acceptors
H Donor LogD (pH = 5.5) -0.086364165 
LogD (pH = 7.4) -0.09584563  Log P -0.08623919 
Molar Refractivity 100.8109 cm3 Polarizability 37.440956 Å3
Polar Surface Area 114.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.34  LOG S -3.04 
Polar Surface Area 118.38 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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