Molecular Details
DICL_CP_0308886
- (E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308886
PubChem CID
Molecular Formula
C9H13N3 Molecular Weight
163.224 g/mol
Synonyms/Alias
[methyl[4-(pyrimidin-5-yl)but-3-en-1-yl]amine; 180740-75-4; SCHEMBL5330582; SCHEMBL5330590; CHEMBL1789607; CS-0242707; EN300-254103; (E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine; Z2277126768]
InChI Key
XBTZRFSIPNDBPJ-DUXPYHPUSA-N
InChI
InChI=1S/C9H13N3/c1-10-5-3-2-4-9-6-11-8-12-7-9/h2,4,6-8,10H,3,5H2,1H3/b4-2+
IUPAC Name
(E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine
CAS Number
1903768-17-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
25 25 0 0 0 0 0 0 0 0999 V2000
-4.2738 -0.2899 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 -1.2860 0.7723 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 -0.707...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-7
Uniprot Accession Number
Function
Agonist
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: >10000 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay ([125I] alpha-Bungarotoxin)
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
12
Rotatable Bonds
4
logP
1.0993
Complexity
49.6097
TPSA (Ų)
37.81
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
1