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

[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanol

ChemBase ID: 865621
Molecular Formular: C16H29N5O2
Molecular Mass: 323.43376
Monoisotopic Mass: 323.23212519
SMILES and InChIs

SMILES:
N1(c2cc(ncn2)OC)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
Canonical SMILES:
OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1ncnc(c1)OC
InChI:
InChI=1S/C16H29N5O2/c1-19(2)5-6-20(3)8-13-9-21(10-14(13)11-22)15-7-16(23-4)18-12-17-15/h7,12-14,22H,5-6,8-11H2,1-4H3/t13-,14-/m1/s1
InChIKey:
LJRCMYARQOUKIQ-ZIAGYGMSSA-N

Cite this record

CBID:865621 http://www.chembase.cn/molecule-865621.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanol
Synonyms
[(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(6-methoxy-4-pyrimidinyl)-3-pyrrolidinyl]methanol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66709413 external link Add to cart
Data Source Data ID Price
ChemBridge
66709413 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 15.417404  H Acceptors
H Donor LogD (pH = 5.5) -3.520363 
LogD (pH = 7.4) -1.8571824  Log P 0.2619135 
Molar Refractivity 94.131 cm3 Polarizability 35.400913 Å3
Polar Surface Area 64.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.01  LOG S -0.56 
Polar Surface Area 64.96 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