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

1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

ChemBase ID: 420278
Molecular Formular: C23H26N6O2S2
Molecular Mass: 482.62154
Monoisotopic Mass: 482.1558661
SMILES and InChIs

SMILES:
c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N(C(c1nc(cs1)C)C)C
Canonical SMILES:
COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N(C(c1scc(n1)C)C)C
InChI:
InChI=1S/C23H26N6O2S2/c1-13-12-32-21(26-13)15(3)28(5)22(30)18-10-25-29(20(18)11-31-6)23-24-8-7-19(27-23)17-9-14(2)33-16(17)4/h7-10,12,15H,11H2,1-6H3
InChIKey:
ADNJVCIVHDBRTH-UHFFFAOYSA-N

Cite this record

CBID:420278 http://www.chembase.cn/molecule-420278.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
IUPAC Traditional name
1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrazole-4-carboxamide
Synonyms
1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 25949387 external link Add to cart
Data Source Data ID Price
ChemBridge
25949387 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) 4.1697884  LogD (pH = 7.4) 4.1699147 
Log P 4.169916  Molar Refractivity 131.5624 cm3
Polarizability 49.974808 Å3 Polar Surface Area 86.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.72  LOG S -5.6 
Polar Surface Area 86.03 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