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4-hydroxy-N-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}-2-phenylpyrimidine-5-carboxamide
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ChemBase ID:
470756
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Molecular Formular:
C16H14N6O4
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Molecular Mass:
354.32016
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Monoisotopic Mass:
354.10765296
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SMILES and InChIs
SMILES:
c1(nc(on1)CNC(=O)c1c(nc(nc1)c1ccccc1)O)C(=O)NC
Canonical SMILES:
CNC(=O)c1noc(n1)CNC(=O)c1cnc(nc1O)c1ccccc1
InChI:
InChI=1S/C16H14N6O4/c1-17-16(25)13-20-11(26-22-13)8-19-14(23)10-7-18-12(21-15(10)24)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,25)(H,19,23)(H,18,21,24)
InChIKey:
HCLCLKLGBFRCCI-UHFFFAOYSA-N
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Cite this record
CBID:470756 http://www.chembase.cn/molecule-470756.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-hydroxy-N-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}-2-phenylpyrimidine-5-carboxamide
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IUPAC Traditional name
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4-hydroxy-N-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}-2-phenylpyrimidine-5-carboxamide
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Synonyms
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4-hydroxy-N-({3-[(methylamino)carbonyl]-1,2,4-oxadiazol-5-yl}methyl)-2-phenylpyrimidine-5-carboxamide
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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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10.76452
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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1.8374975
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LogD (pH = 7.4)
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1.8373195
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Log P
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1.8375012
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Molar Refractivity
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102.5946 cm3
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Polarizability
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33.62415 Å3
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Polar Surface Area
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143.13 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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3
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Log P
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0.43
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LOG S
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-2.15
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Polar Surface Area
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143.13 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent