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1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

ChemBase ID: 866148
Molecular Formular: C16H23N7O
Molecular Mass: 329.40012
Monoisotopic Mass: 329.19640839
SMILES and InChIs

SMILES:
n1c(N2CCN(C(=O)C(n3nccc3)CC)CC2)cc(nc1N)C
Canonical SMILES:
CCC(C(=O)N1CCN(CC1)c1cc(C)nc(n1)N)n1cccn1
InChI:
InChI=1S/C16H23N7O/c1-3-13(23-6-4-5-18-23)15(24)22-9-7-21(8-10-22)14-11-12(2)19-16(17)20-14/h4-6,11,13H,3,7-10H2,1-2H3,(H2,17,19,20)
InChIKey:
RCVLNBFWFUZOGD-UHFFFAOYSA-N

Cite this record

CBID:866148 http://www.chembase.cn/molecule-866148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
IUPAC Traditional name
1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(pyrazol-1-yl)butan-1-one
Synonyms
4-methyl-6-{4-[2-(1H-pyrazol-1-yl)butanoyl]-1-piperazinyl}-2-pyrimidinamine

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 17.01899  H Acceptors
H Donor LogD (pH = 5.5) -0.8369173 
LogD (pH = 7.4) 0.3106221  Log P 1.0012026 
Molar Refractivity 104.4438 cm3 Polarizability 34.22301 Å3
Polar Surface Area 93.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.72  LOG S -2.22 
Polar Surface Area 93.17 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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