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

1-[(4-methylphenyl)methyl]-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one

ChemBase ID: 320501
Molecular Formular: C18H18N4OS
Molecular Mass: 338.42672
Monoisotopic Mass: 338.12013222
SMILES and InChIs

SMILES:
c1(N2CC(=O)N(Cc3ccc(cc3)C)CC2)c2c(ncn1)scc2
Canonical SMILES:
Cc1ccc(cc1)CN1CCN(CC1=O)c1ncnc2c1ccs2
InChI:
InChI=1S/C18H18N4OS/c1-13-2-4-14(5-3-13)10-21-7-8-22(11-16(21)23)17-15-6-9-24-18(15)20-12-19-17/h2-6,9,12H,7-8,10-11H2,1H3
InChIKey:
AMPVHWFFYMLSQJ-UHFFFAOYSA-N

Cite this record

CBID:320501 http://www.chembase.cn/molecule-320501.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-methylphenyl)methyl]-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one
IUPAC Traditional name
1-[(4-methylphenyl)methyl]-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one
Synonyms
1-(4-methylbenzyl)-4-thieno[2,3-d]pyrimidin-4-yl-2-piperazinone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11016001 external link Add to cart
Data Source Data ID Price
ChemBridge
11016001 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 18.463537  H Acceptors
H Donor LogD (pH = 5.5) 3.17099 
LogD (pH = 7.4) 3.180365  Log P 3.1804862 
Molar Refractivity 96.1421 cm3 Polarizability 36.235382 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.06  LOG S -4.28 
Polar Surface Area 49.33 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