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2-(2-{[4-(4-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyrimidine

ChemBase ID: 460139
Molecular Formular: C22H22N6
Molecular Mass: 370.45028
Monoisotopic Mass: 370.19059473
SMILES and InChIs

SMILES:
N1(C(c2c([nH]cn2)CC1)c1ccc(cc1)C)Cc1n(c2ncccn2)ccc1
Canonical SMILES:
Cc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1cccn1c1ncccn1
InChI:
InChI=1S/C22H22N6/c1-16-5-7-17(8-6-16)21-20-19(25-15-26-20)9-13-27(21)14-18-4-2-12-28(18)22-23-10-3-11-24-22/h2-8,10-12,15,21H,9,13-14H2,1H3,(H,25,26)
InChIKey:
ALIDEIFPVKLBHM-UHFFFAOYSA-N

Cite this record

CBID:460139 http://www.chembase.cn/molecule-460139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-{[4-(4-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyrimidine
IUPAC Traditional name
2-(2-{[4-(4-methylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrrol-1-yl)pyrimidine
Synonyms
4-(4-methylphenyl)-5-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 32290206 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 12.938939  H Acceptors
H Donor LogD (pH = 5.5) 2.562977 
LogD (pH = 7.4) 3.3684945  Log P 3.419952 
Molar Refractivity 120.5827 cm3 Polarizability 41.70668 Å3
Polar Surface Area 62.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.11  LOG S -2.69 
Polar Surface Area 62.63 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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