Molecule
ID:833792
General Information
Molecular Formula
C₁₈H₁₈N₄O₃S
Molecular Mass
370.42552
Exact Mass
370.10996146
Charge
0
InChI
InChI=1S/C18H18N4O3S/c23-15(7-10-22-11-8-16(24)21-18(22)25)19-9-6-17-20-14(12-26-17)13-4-2-1-3-5-13/h1-5,8,11-12H,6-7,9-10H2,(H,19,23)(H,21,24,25)
InChIKey
GPEJKTTUYBBTAA-UHFFFAOYSA-N
Canonic Smiles
O=C(CCn1ccc(=O)[nH]c1=O)NCCc1scc(n1)c1ccccc1
Isomeric Smiles
[nH]1c(=O)n(ccc1=O)CCC(=O)NCCc1nc(cs1)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.762031
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2265757
LogD (pH = 7.4)
1.2247735
Log P
1.2266353
Molar Refractivity
96.9805
Polarizability
38.297127
Polar Surface Area
91.4
Rotatable Bonds
7
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
4
H Donor
2
Log P
0.79
LOG S
-2.58
Polar Surface Area
96.85
Rotatable Bonds
7
Data Source
Commercial Catalog
Names and Identifiers
Synonyms
3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
IUPAC Traditional name
3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
IUPAC name
3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity