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N-[(6-hydroxypyrimidin-4-yl)methyl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
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ChemBase ID:
450134
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Molecular Formular:
C20H24N4O5
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Molecular Mass:
400.42836
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Monoisotopic Mass:
400.17466989
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SMILES and InChIs
SMILES:
c1(C(=O)NCc2cc(ncn2)O)c(OC2CCN(C(=O)COC)CC2)cccc1
Canonical SMILES:
COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NCc1ncnc(c1)O
InChI:
InChI=1S/C20H24N4O5/c1-28-12-19(26)24-8-6-15(7-9-24)29-17-5-3-2-4-16(17)20(27)21-11-14-10-18(25)23-13-22-14/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,21,27)(H,22,23,25)
InChIKey:
HRSGRNYDQNRUKS-UHFFFAOYSA-N
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Cite this record
CBID:450134 http://www.chembase.cn/molecule-450134.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(6-hydroxypyrimidin-4-yl)methyl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
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IUPAC Traditional name
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N-[(6-hydroxypyrimidin-4-yl)methyl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
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Synonyms
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N-[(6-hydroxypyrimidin-4-yl)methyl]-2-{[1-(methoxyacetyl)piperidin-4-yl]oxy}benzamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.680657
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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0.14279489
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LogD (pH = 7.4)
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0.14277422
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Log P
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0.1427967
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Molar Refractivity
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105.7211 cm3
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Polarizability
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40.074696 Å3
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Polar Surface Area
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113.88 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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2
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Log P
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-0.95
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LOG S
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-2.62
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Polar Surface Area
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113.88 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent