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3-[4-(1H-imidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea

ChemBase ID: 470314
Molecular Formular: C20H23N7O
Molecular Mass: 377.44292
Monoisotopic Mass: 377.19640839
SMILES and InChIs

SMILES:
N1(c2ncccn2)CC(CNC(=O)Nc2ccc(n3cncc3)cc2)CCC1
Canonical SMILES:
O=C(Nc1ccc(cc1)n1cncc1)NCC1CCCN(C1)c1ncccn1
InChI:
InChI=1S/C20H23N7O/c28-20(25-17-4-6-18(7-5-17)27-12-10-21-15-27)24-13-16-3-1-11-26(14-16)19-22-8-2-9-23-19/h2,4-10,12,15-16H,1,3,11,13-14H2,(H2,24,25,28)
InChIKey:
RREVEDUBWHSGDY-UHFFFAOYSA-N

Cite this record

CBID:470314 http://www.chembase.cn/molecule-470314.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(1H-imidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
IUPAC Traditional name
3-[4-(imidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}urea
Synonyms
N-[4-(1H-imidazol-1-yl)phenyl]-N'-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33935023 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 14.953908  H Acceptors
H Donor LogD (pH = 5.5) 1.5620384 
LogD (pH = 7.4) 2.0070343  Log P 2.0396106 
Molar Refractivity 119.7219 cm3 Polarizability 40.850952 Å3
Polar Surface Area 87.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.45  LOG S -4.04 
Polar Surface Area 87.97 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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