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N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzamide

ChemBase ID: 341096
Molecular Formular: C22H20ClF3N4O
Molecular Mass: 448.8686096
Monoisotopic Mass: 448.12777362
SMILES and InChIs

SMILES:
c1(c2c(nc(n1)CNC(=O)c1c(C(F)(F)F)cccc1)ccc(c2)Cl)NC1CCCC1
Canonical SMILES:
Clc1ccc2c(c1)c(NC1CCCC1)nc(n2)CNC(=O)c1ccccc1C(F)(F)F
InChI:
InChI=1S/C22H20ClF3N4O/c23-13-9-10-18-16(11-13)20(28-14-5-1-2-6-14)30-19(29-18)12-27-21(31)15-7-3-4-8-17(15)22(24,25)26/h3-4,7-11,14H,1-2,5-6,12H2,(H,27,31)(H,28,29,30)
InChIKey:
HFYNRZYQPDNTOD-UHFFFAOYSA-N

Cite this record

CBID:341096 http://www.chembase.cn/molecule-341096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzamide
IUPAC Traditional name
N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzamide
Synonyms
N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-2-(trifluoromethyl)benzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 13.883605  H Acceptors
H Donor LogD (pH = 5.5) 5.540653 
LogD (pH = 7.4) 5.5419345  Log P 5.5419507 
Molar Refractivity 114.5979 cm3 Polarizability 42.818203 Å3
Polar Surface Area 66.91 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.82  LOG S -7.86 
Polar Surface Area 66.91 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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