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4-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine-5-carboxylic acid

ChemBase ID: 340101
Molecular Formular: C16H21N5O3
Molecular Mass: 331.36964
Monoisotopic Mass: 331.16443956
SMILES and InChIs

SMILES:
n1c(onc1CC(C)C)C1CN(c2c(C(=O)O)cncn2)CCC1
Canonical SMILES:
CC(Cc1noc(n1)C1CCCN(C1)c1ncncc1C(=O)O)C
InChI:
InChI=1S/C16H21N5O3/c1-10(2)6-13-19-15(24-20-13)11-4-3-5-21(8-11)14-12(16(22)23)7-17-9-18-14/h7,9-11H,3-6,8H2,1-2H3,(H,22,23)
InChIKey:
BTGYSEMKXGAZAH-UHFFFAOYSA-N

Cite this record

CBID:340101 http://www.chembase.cn/molecule-340101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine-5-carboxylic acid
IUPAC Traditional name
4-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine-5-carboxylic acid
Synonyms
4-[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine-5-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Polar Surface Area 105.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 2.4657483 
H Acceptors H Donor
LogD (pH = 5.5) 1.2285452  LogD (pH = 7.4) -0.3016708 
Log P 1.54308  Molar Refractivity 89.8205 cm3
Polarizability 32.500153 Å3
Polar Surface Area 105.24 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 1.52  LOG S -4.76 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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