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2-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethan-1-ol

ChemBase ID: 420031
Molecular Formular: C22H31ClN4O
Molecular Mass: 402.96074
Monoisotopic Mass: 402.21863931
SMILES and InChIs

SMILES:
N1(C(CN(Cc2cnc(nc2)c2ccc(cc2)Cl)CC1)CCO)CC(C)(C)C
Canonical SMILES:
OCCC1CN(CCN1CC(C)(C)C)Cc1cnc(nc1)c1ccc(cc1)Cl
InChI:
InChI=1S/C22H31ClN4O/c1-22(2,3)16-27-10-9-26(15-20(27)8-11-28)14-17-12-24-21(25-13-17)18-4-6-19(23)7-5-18/h4-7,12-13,20,28H,8-11,14-16H2,1-3H3
InChIKey:
UYRROJFNQPSPQD-UHFFFAOYSA-N

Cite this record

CBID:420031 http://www.chembase.cn/molecule-420031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethan-1-ol
IUPAC Traditional name
2-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethanol
Synonyms
2-[4-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-1-(2,2-dimethylpropyl)-2-piperazinyl]ethanol

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 15.921761  H Acceptors
H Donor LogD (pH = 5.5) 0.7102874 
LogD (pH = 7.4) 2.44306  Log P 3.821441 
Molar Refractivity 126.5012 cm3 Polarizability 45.724125 Å3
Polar Surface Area 52.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.31  LOG S -2.82 
Polar Surface Area 52.49 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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