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4-hydroxy-N-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}-2-phenylpyrimidine-5-carboxamide

ChemBase ID: 470756
Molecular Formular: C16H14N6O4
Molecular Mass: 354.32016
Monoisotopic Mass: 354.10765296
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

Cite this record

CBID:470756 http://www.chembase.cn/molecule-470756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-N-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}-2-phenylpyrimidine-5-carboxamide
IUPAC Traditional name
4-hydroxy-N-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}-2-phenylpyrimidine-5-carboxamide
Synonyms
4-hydroxy-N-({3-[(methylamino)carbonyl]-1,2,4-oxadiazol-5-yl}methyl)-2-phenylpyrimidine-5-carboxamide

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)
Acid pKa 10.76452  H Acceptors
H Donor LogD (pH = 5.5) 1.8374975 
LogD (pH = 7.4) 1.8373195  Log P 1.8375012 
Molar Refractivity 102.5946 cm3 Polarizability 33.62415 Å3
Polar Surface Area 143.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.43  LOG S -2.15 
Polar Surface Area 143.13 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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