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ethyl 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-8-yl]acetate
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ChemBase ID:
210032
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Molecular Formular:
C20H21N5O5
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Molecular Mass:
411.41124
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Monoisotopic Mass:
411.1542688
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SMILES and InChIs
SMILES:
c12n(c3c(n1)n(c(=O)n(c3=O)C)C)cc(n2CC(=O)OCC)c1ccc(cc1)OC
Canonical SMILES:
CCOC(=O)Cn1c(cn2c1nc1c2c(=O)n(c(=O)n1C)C)c1ccc(cc1)OC
InChI:
InChI=1S/C20H21N5O5/c1-5-30-15(26)11-24-14(12-6-8-13(29-4)9-7-12)10-25-16-17(21-19(24)25)22(2)20(28)23(3)18(16)27/h6-10H,5,11H2,1-4H3
InChIKey:
LCLICTRQKUUIAO-UHFFFAOYSA-N
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Cite this record
CBID:210032 http://www.chembase.cn/molecule-210032.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-8-yl]acetate
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IUPAC Traditional name
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ethyl 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxoimidazo[1,2-g]purin-8-yl]acetate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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0.7734988
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LogD (pH = 7.4)
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0.77349997
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Log P
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0.7735
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Molar Refractivity
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119.1564 cm3
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Polarizability
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41.4695 Å3
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Polar Surface Area
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98.38 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent