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

N6-(3-methoxypropyl)-N5-methyl-N5-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

ChemBase ID: 370049
Molecular Formular: C18H31N7O2
Molecular Mass: 377.48444
Monoisotopic Mass: 377.25392327
SMILES and InChIs

SMILES:
c12nc(c(nc1non2)NCCCOC)N(CC1CN(CC(C)C)CC1)C
Canonical SMILES:
COCCCNc1nc2nonc2nc1N(CC1CCN(C1)CC(C)C)C
InChI:
InChI=1S/C18H31N7O2/c1-13(2)10-25-8-6-14(12-25)11-24(3)18-17(19-7-5-9-26-4)20-15-16(21-18)23-27-22-15/h13-14H,5-12H2,1-4H3,(H,19,20,22)
InChIKey:
FZHXYJMEORIPHE-UHFFFAOYSA-N

Cite this record

CBID:370049 http://www.chembase.cn/molecule-370049.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N6-(3-methoxypropyl)-N5-methyl-N5-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
IUPAC Traditional name
N6-(3-methoxypropyl)-N5-methyl-N5-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
Synonyms
N-[(1-isobutyl-3-pyrrolidinyl)methyl]-N'-(3-methoxypropyl)-N-methyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18212445 external link Add to cart
Data Source Data ID Price
ChemBridge
18212445 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 18.266516  H Acceptors
H Donor LogD (pH = 5.5) -1.7905446 
LogD (pH = 7.4) -0.73683715  Log P 1.6493522 
Molar Refractivity 111.4384 cm3 Polarizability 39.451984 Å3
Polar Surface Area 92.44 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.25  LOG S -2.93 
Polar Surface Area 92.44 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