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

1-(2-{methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

ChemBase ID: 370094
Molecular Formular: C19H24N6O
Molecular Mass: 352.43346
Monoisotopic Mass: 352.20115942
SMILES and InChIs

SMILES:
n1c(nccc1N1CC(CC1)O)N(CCc1nc2c([nH]1)cccc2C)C
Canonical SMILES:
OC1CCN(C1)c1ccnc(n1)N(CCc1nc2c([nH]1)cccc2C)C
InChI:
InChI=1S/C19H24N6O/c1-13-4-3-5-15-18(13)22-16(21-15)8-10-24(2)19-20-9-6-17(23-19)25-11-7-14(26)12-25/h3-6,9,14,26H,7-8,10-12H2,1-2H3,(H,21,22)
InChIKey:
LCAVQFSDZDSHGH-UHFFFAOYSA-N

Cite this record

CBID:370094 http://www.chembase.cn/molecule-370094.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-{methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
IUPAC Traditional name
1-(2-{methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
Synonyms
1-(2-{methyl[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18220793 external link Add to cart
Data Source Data ID Price
ChemBridge
18220793 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 12.908866  H Acceptors
H Donor LogD (pH = 5.5) 0.6559233 
LogD (pH = 7.4) 2.4730542  Log P 2.6314986 
Molar Refractivity 103.2886 cm3 Polarizability 39.18723 Å3
Polar Surface Area 81.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.47  LOG S -3.88 
Polar Surface Area 81.17 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