Metabolite 3-N-acetylamifampridine

Name
3-N-acetylamifampridine
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 153.185
Monoisotopic: 153.090211986
Chemical Formula
C7H11N3O
InChI Key
OYDGLMPZLLNSIC-UHFFFAOYSA-N
InChI
InChI=1S/C7H11N3O/c1-5(11)10-7-4-9-3-2-6(7)8/h2-4,6,9H,8H2,1H3,(H,10,11)
IUPAC Name
N-(4-amino-1,4-dihydropyridin-3-yl)acetamide
SMILES
[H]N(C(C)=O)C1=CNC=CC1N
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ik9-0900000000-cd82351cce2651890a0d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-2900000000-87cef8a2d93402a97a62
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9300000000-91f0ae6f970a9ab1ac99
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-9100000000-c4bc1bc0c0de64718daa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gvo-9500000000-953c221b1e6a89cbf0d3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-95c44975dfa7267bd63e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-132.1454
predicted
DeepCCS 1.0 (2019)
[M+H]+134.541
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.00237
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility8.49 mg/mLALOGPS
logP-1.6ALOGPS
logP-2Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)13.63Chemaxon
pKa (Strongest Basic)7.9Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area67.15 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity43.03 m3·mol-1Chemaxon
Polarizability15.82 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon