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4-(4,6-dimethylpyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

ChemBase ID: 470715
Molecular Formular: C18H22N4O2
Molecular Mass: 326.39288
Monoisotopic Mass: 326.17427596
SMILES and InChIs

SMILES:
c1(N2CC(=O)N(Cc3cc(OC)ccc3)CC2)nc(cc(n1)C)C
Canonical SMILES:
COc1cccc(c1)CN1CCN(CC1=O)c1nc(C)cc(n1)C
InChI:
InChI=1S/C18H22N4O2/c1-13-9-14(2)20-18(19-13)22-8-7-21(17(23)12-22)11-15-5-4-6-16(10-15)24-3/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKey:
AGHMCZFGKJWNNR-UHFFFAOYSA-N

Cite this record

CBID:470715 http://www.chembase.cn/molecule-470715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4,6-dimethylpyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
IUPAC Traditional name
4-(4,6-dimethylpyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
Synonyms
4-(4,6-dimethyl-2-pyrimidinyl)-1-(3-methoxybenzyl)-2-piperazinone

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 18.408703  H Acceptors
H Donor LogD (pH = 5.5) 1.5187801 
LogD (pH = 7.4) 1.6116495  Log P 1.6129754 
Molar Refractivity 93.0869 cm3 Polarizability 35.006447 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.27  LOG S -3.52 
Polar Surface Area 58.56 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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