Molecule

ID:4538

General Information
Structure
Molecular Formula
C₂₀H₂₃N₅O
Molecular Mass
349.42952
Exact Mass
349.19026038
Charge
0
InChI
InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
InChIKey
DHNYNLNKNQJSHF-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(nn1c1cccc(c1)N)C(C)(C)C)Nc1ccccc1
Isomeric Smiles
c1ccccc1NC(=O)Nc1cc(C(C)(C)C)nn1c1cc(ccc1)N
Calculated Properties
JChem
Acid pKa
11.552686
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
4.3694367
LogD (pH = 7.4)
4.395375
Log P
4.3957453
Molar Refractivity
106.6621
Polarizability
39.59404
Polar Surface Area
84.97
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.64
LOG S
-4.25
Solubility (Water)
1.98e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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