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5-ethyl-2-methyl-4-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine

ChemBase ID: 322937
Molecular Formular: C16H25N5O
Molecular Mass: 303.4026
Monoisotopic Mass: 303.20591045
SMILES and InChIs

SMILES:
c1(N2CC(C(=O)N3CCCC3)NCC2)nc(ncc1CC)C
Canonical SMILES:
CCc1cnc(nc1N1CCNC(C1)C(=O)N1CCCC1)C
InChI:
InChI=1S/C16H25N5O/c1-3-13-10-18-12(2)19-15(13)21-9-6-17-14(11-21)16(22)20-7-4-5-8-20/h10,14,17H,3-9,11H2,1-2H3
InChIKey:
CSSDKLLFKIJOCV-UHFFFAOYSA-N

Cite this record

CBID:322937 http://www.chembase.cn/molecule-322937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyl-2-methyl-4-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine
IUPAC Traditional name
5-ethyl-2-methyl-4-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]pyrimidine
Synonyms
5-ethyl-2-methyl-4-[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]pyrimidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11361845 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)
Acid pKa 19.848175  H Acceptors
H Donor LogD (pH = 5.5) -0.9381433 
LogD (pH = 7.4) 1.1815025  Log P 1.4761598 
Molar Refractivity 87.4729 cm3 Polarizability 32.902695 Å3
Polar Surface Area 61.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.56  LOG S -1.89 
Polar Surface Area 61.36 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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