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

1-methyl-6-(pyridin-4-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemBase ID: 470141
Molecular Formular: C16H17N9
Molecular Mass: 335.36648
Monoisotopic Mass: 335.16069159
SMILES and InChIs

SMILES:
c12nc(nc(c1cnn2C)NC(Cn1ncnc1)C)c1ccncc1
Canonical SMILES:
CC(Nc1nc(nc2c1cnn2C)c1ccncc1)Cn1cncn1
InChI:
InChI=1S/C16H17N9/c1-11(8-25-10-18-9-20-25)21-15-13-7-19-24(2)16(13)23-14(22-15)12-3-5-17-6-4-12/h3-7,9-11H,8H2,1-2H3,(H,21,22,23)
InChIKey:
ZADBIBIIJDZTMP-UHFFFAOYSA-N

Cite this record

CBID:470141 http://www.chembase.cn/molecule-470141.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-6-(pyridin-4-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC Traditional name
1-methyl-6-(pyridin-4-yl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms
1-methyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33904177 external link Add to cart
Data Source Data ID Price
ChemBridge
33904177 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 17.460642  H Acceptors
H Donor LogD (pH = 5.5) 0.9289309 
LogD (pH = 7.4) 0.9312432  Log P 0.9312727 
Molar Refractivity 128.2528 cm3 Polarizability 35.43853 Å3
Polar Surface Area 99.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.8  LOG S -2.33 
Polar Surface Area 99.23 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