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5-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

ChemBase ID: 470665
Molecular Formular: C20H22N4OS
Molecular Mass: 366.47988
Monoisotopic Mass: 366.15143234
SMILES and InChIs

SMILES:
c1(c2sccc2)ncc(CN2CC(OCc3ncccc3)CCC2)cn1
Canonical SMILES:
C1CN(CC(C1)OCc1ccccn1)Cc1cnc(nc1)c1cccs1
InChI:
InChI=1S/C20H22N4OS/c1-2-8-21-17(5-1)15-25-18-6-3-9-24(14-18)13-16-11-22-20(23-12-16)19-7-4-10-26-19/h1-2,4-5,7-8,10-12,18H,3,6,9,13-15H2
InChIKey:
GOKJEFCFUFYQOR-UHFFFAOYSA-N

Cite this record

CBID:470665 http://www.chembase.cn/molecule-470665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
IUPAC Traditional name
5-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
Synonyms
5-{[3-(2-pyridinylmethoxy)-1-piperidinyl]methyl}-2-(2-thienyl)pyrimidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.6906932  LogD (pH = 7.4) 2.4222767 
Log P 2.9375763  Molar Refractivity 113.7542 cm3
Polarizability 40.555904 Å3 Polar Surface Area 51.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.18  LOG S -1.43 
Polar Surface Area 51.14 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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