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5-ethyl-4-{4-[3-(3-methoxyphenoxy)azetidin-1-yl]piperidin-1-yl}-2-methylpyrimidine

ChemBase ID: 341099
Molecular Formular: C22H30N4O2
Molecular Mass: 382.4992
Monoisotopic Mass: 382.23687622
SMILES and InChIs

SMILES:
c1(nc(ncc1CC)C)N1CCC(N2CC(C2)Oc2cc(OC)ccc2)CC1
Canonical SMILES:
CCc1cnc(nc1N1CCC(CC1)N1CC(C1)Oc1cccc(c1)OC)C
InChI:
InChI=1S/C22H30N4O2/c1-4-17-13-23-16(2)24-22(17)25-10-8-18(9-11-25)26-14-21(15-26)28-20-7-5-6-19(12-20)27-3/h5-7,12-13,18,21H,4,8-11,14-15H2,1-3H3
InChIKey:
WPMQNGZXQYZILW-UHFFFAOYSA-N

Cite this record

CBID:341099 http://www.chembase.cn/molecule-341099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyl-4-{4-[3-(3-methoxyphenoxy)azetidin-1-yl]piperidin-1-yl}-2-methylpyrimidine
IUPAC Traditional name
5-ethyl-4-{4-[3-(3-methoxyphenoxy)azetidin-1-yl]piperidin-1-yl}-2-methylpyrimidine
Synonyms
5-ethyl-4-{4-[3-(3-methoxyphenoxy)azetidin-1-yl]piperidin-1-yl}-2-methylpyrimidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13973085 external link Add to cart
Data Source Data ID Price
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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) 1.4689555  LogD (pH = 7.4) 3.4641101 
Log P 3.6274552  Molar Refractivity 111.8987 cm3
Polarizability 42.63468 Å3 Polar Surface Area 50.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.96  LOG S -3.51 
Polar Surface Area 50.72 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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