Molecule
ID:58002
General Information
Molecular Formula
C₂₀H₂₁N₃O
Molecular Mass
319.40024
Exact Mass
319.16846231
Charge
0
InChI
InChI=1S/C20H21N3O/c1-20(2)11-15-17(16(24)12-20)18(13-7-4-3-5-8-13)23-19-14(22-15)9-6-10-21-19/h3-10,18,22H,11-12H2,1-2H3,(H,21,23)
InChIKey
QBOPFPRELHEPBI-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)CC2=C1C(Nc1c(N2)cccn1)c1ccccc1
Isomeric Smiles
C12=C(Nc3c(NC1c1ccccc1)nccc3)CC(CC2=O)(C)C
Calculated Properties
JChem
Acid pKa
11.57344
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.525163
LogD (pH = 7.4)
2.9383469
Log P
2.9477913
Molar Refractivity
98.9049
Polarizability
36.24935
Polar Surface Area
54.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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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
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