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2-cyclohexyl-5-{1-[(1-ethylpyrrolidin-2-yl)methyl]-1H-imidazol-2-yl}pyrimidine

ChemBase ID: 410251
Molecular Formular: C20H29N5
Molecular Mass: 339.47776
Monoisotopic Mass: 339.24229595
SMILES and InChIs

SMILES:
n1(c(c2cnc(nc2)C2CCCCC2)ncc1)CC1N(CCC1)CC
Canonical SMILES:
CCN1CCCC1Cn1ccnc1c1cnc(nc1)C1CCCCC1
InChI:
InChI=1S/C20H29N5/c1-2-24-11-6-9-18(24)15-25-12-10-21-20(25)17-13-22-19(23-14-17)16-7-4-3-5-8-16/h10,12-14,16,18H,2-9,11,15H2,1H3
InChIKey:
DUOOYWXMECECRW-UHFFFAOYSA-N

Cite this record

CBID:410251 http://www.chembase.cn/molecule-410251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclohexyl-5-{1-[(1-ethylpyrrolidin-2-yl)methyl]-1H-imidazol-2-yl}pyrimidine
IUPAC Traditional name
2-cyclohexyl-5-{1-[(1-ethylpyrrolidin-2-yl)methyl]imidazol-2-yl}pyrimidine
Synonyms
2-cyclohexyl-5-{1-[(1-ethylpyrrolidin-2-yl)methyl]-1H-imidazol-2-yl}pyrimidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.26732033  LogD (pH = 7.4) 1.3224355 
Log P 3.4480762  Molar Refractivity 111.4809 cm3
Polarizability 39.490387 Å3 Polar Surface Area 46.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.8  LOG S -3.06 
Polar Surface Area 46.84 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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