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5-{3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-ethylpyrimidine

ChemBase ID: 470250
Molecular Formular: C19H28N6O
Molecular Mass: 356.46522
Monoisotopic Mass: 356.23245955
SMILES and InChIs

SMILES:
n1nc(cn1CC1CN(C(=O)c2cnc(nc2)CC)CCC1)CCCC
Canonical SMILES:
CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cnc(nc1)CC
InChI:
InChI=1S/C19H28N6O/c1-3-5-8-17-14-25(23-22-17)13-15-7-6-9-24(12-15)19(26)16-10-20-18(4-2)21-11-16/h10-11,14-15H,3-9,12-13H2,1-2H3
InChIKey:
QGSQCRAJRKIXIY-UHFFFAOYSA-N

Cite this record

CBID:470250 http://www.chembase.cn/molecule-470250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-ethylpyrimidine
IUPAC Traditional name
5-{3-[(4-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-ethylpyrimidine
Synonyms
5-({3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-2-ethylpyrimidine

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)
H Acceptors H Donor
LogD (pH = 5.5) 2.2836916  LogD (pH = 7.4) 2.283708 
Log P 2.2837083  Molar Refractivity 112.7664 cm3
Polarizability 38.130924 Å3 Polar Surface Area 76.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.39  LOG S -2.99 
Polar Surface Area 76.8 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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