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2-{4-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol

ChemBase ID: 321024
Molecular Formular: C19H32N4O
Molecular Mass: 332.48358
Monoisotopic Mass: 332.25761166
SMILES and InChIs

SMILES:
n1c(N2CC(N(CC=C(C)C)CC2)CCO)cc(nc1C(C)C)C
Canonical SMILES:
OCCC1CN(CCN1CC=C(C)C)c1cc(C)nc(n1)C(C)C
InChI:
InChI=1S/C19H32N4O/c1-14(2)6-8-22-9-10-23(13-17(22)7-11-24)18-12-16(5)20-19(21-18)15(3)4/h6,12,15,17,24H,7-11,13H2,1-5H3
InChIKey:
WVWYFLRBBMMGML-UHFFFAOYSA-N

Cite this record

CBID:321024 http://www.chembase.cn/molecule-321024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
IUPAC Traditional name
2-[4-(2-isopropyl-6-methylpyrimidin-4-yl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
Synonyms
2-[4-(2-isopropyl-6-methyl-4-pyrimidinyl)-1-(3-methyl-2-buten-1-yl)-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 15.921723  H Acceptors
H Donor LogD (pH = 5.5) 0.5049108 
LogD (pH = 7.4) 2.9426453  Log P 3.384445 
Molar Refractivity 101.8779 cm3 Polarizability 38.319977 Å3
Polar Surface Area 52.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.94  LOG S -3.13 
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

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