Home > Compound List > Compound details
 molecular structure
click picture or here to close

2-{benzyl[(4-{[1-(4-fluorophenyl)ethyl]amino}quinazolin-2-yl)methyl]amino}ethan-1-ol

ChemBase ID: 510035
Molecular Formular: C26H27FN4O
Molecular Mass: 430.5171832
Monoisotopic Mass: 430.21688972
SMILES and InChIs

SMILES:
c1(nc(nc2c1cccc2)CN(Cc1ccccc1)CCO)NC(c1ccc(cc1)F)C
Canonical SMILES:
OCCN(Cc1nc(NC(c2ccc(cc2)F)C)c2c(n1)cccc2)Cc1ccccc1
InChI:
InChI=1S/C26H27FN4O/c1-19(21-11-13-22(27)14-12-21)28-26-23-9-5-6-10-24(23)29-25(30-26)18-31(15-16-32)17-20-7-3-2-4-8-20/h2-14,19,32H,15-18H2,1H3,(H,28,29,30)
InChIKey:
NIVSWILXFPOMIA-UHFFFAOYSA-N

Cite this record

CBID:510035 http://www.chembase.cn/molecule-510035.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{benzyl[(4-{[1-(4-fluorophenyl)ethyl]amino}quinazolin-2-yl)methyl]amino}ethan-1-ol
IUPAC Traditional name
2-{benzyl[(4-{[1-(4-fluorophenyl)ethyl]amino}quinazolin-2-yl)methyl]amino}ethanol
Synonyms
2-{benzyl[(4-{[1-(4-fluorophenyl)ethyl]amino}-2-quinazolinyl)methyl]amino}ethanol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40460899 external link Add to cart
Data Source Data ID Price
ChemBridge
40460899 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.589052  H Acceptors
H Donor LogD (pH = 5.5) 4.6084337 
LogD (pH = 7.4) 5.3103104  Log P 5.333259 
Molar Refractivity 127.5139 cm3 Polarizability 49.23178 Å3
Polar Surface Area 61.28 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.82  LOG S -4.77 
Polar Surface Area 61.28 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle