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2-(propan-2-yl)-4-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-imidazol-2-yl)pyrimidine

ChemBase ID: 340660
Molecular Formular: C20H21N7
Molecular Mass: 359.42764
Monoisotopic Mass: 359.18584371
SMILES and InChIs

SMILES:
n1(c(c2nc(ncc2)C(C)C)ncc1)C(c1ccc(n2ncnc2)cc1)C
Canonical SMILES:
CC(c1nccc(n1)c1nccn1C(c1ccc(cc1)n1cncn1)C)C
InChI:
InChI=1S/C20H21N7/c1-14(2)19-22-9-8-18(25-19)20-23-10-11-26(20)15(3)16-4-6-17(7-5-16)27-13-21-12-24-27/h4-15H,1-3H3
InChIKey:
VXOIOJMUCRYZTD-UHFFFAOYSA-N

Cite this record

CBID:340660 http://www.chembase.cn/molecule-340660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(propan-2-yl)-4-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-imidazol-2-yl)pyrimidine
IUPAC Traditional name
2-isopropyl-4-(1-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}imidazol-2-yl)pyrimidine
Synonyms
2-isopropyl-4-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-imidazol-2-yl)pyrimidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13909770 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)
H Acceptors H Donor
LogD (pH = 5.5) 3.6314564  LogD (pH = 7.4) 3.6332028 
Log P 3.633225  Molar Refractivity 115.6964 cm3
Polarizability 40.471287 Å3 Polar Surface Area 74.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.47  LOG S -3.93 
Polar Surface Area 74.31 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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