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

3-(1,3-benzothiazol-2-yl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one

ChemBase ID: 340469
Molecular Formular: C18H18N4OS
Molecular Mass: 338.42672
Monoisotopic Mass: 338.12013222
SMILES and InChIs

SMILES:
N1(C(=O)CCc2nc3c(s2)cccc3)Cc2c(nc(nc2)CC)C1
Canonical SMILES:
CCc1ncc2c(n1)CN(C2)C(=O)CCc1nc2c(s1)cccc2
InChI:
InChI=1S/C18H18N4OS/c1-2-16-19-9-12-10-22(11-14(12)20-16)18(23)8-7-17-21-13-5-3-4-6-15(13)24-17/h3-6,9H,2,7-8,10-11H2,1H3
InChIKey:
JIECZLOEFDDFGE-UHFFFAOYSA-N

Cite this record

CBID:340469 http://www.chembase.cn/molecule-340469.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1,3-benzothiazol-2-yl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
IUPAC Traditional name
3-(1,3-benzothiazol-2-yl)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
Synonyms
6-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13881055 external link Add to cart
Data Source Data ID Price
ChemBridge
13881055 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.6216373  LogD (pH = 7.4) 2.6218185 
Log P 2.621821  Molar Refractivity 92.6389 cm3
Polarizability 36.71157 Å3 Polar Surface Area 58.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.88  LOG S -3.27 
Polar Surface Area 58.98 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