Molecular Details
DICL_CP_0308883
- (E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308883
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
-3.6746 0.5208 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 0.8097 -0.3943 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3904 -0.373...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-6/beta-2
Uniprot Accession Number
Function
Agonist
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 1060 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
Not specified
Temperature
22 °C
Test Method
Binding assay ([125I] alpha-Conotoxin MII)
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