Molecule

ID:4696

General Information
Structure
Molecular Formula
C₂₀H₂₅N₉O
Molecular Mass
407.4722
Exact Mass
407.21820647
Charge
0
InChI
InChI=1S/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)
InChIKey
CKLCIJCZOIDJQU-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc2c(nc1N)nc(nc2N1CCN(CC1)c1ncccn1)C(C)(C)C
Isomeric Smiles
C(=O)(c1c(nc2nc(C(C)(C)C)nc(c2c1)N1CCN(CC1)c1ncccn1)N)N
Calculated Properties
JChem
Acid pKa
13.6432
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
3.4487891
LogD (pH = 7.4)
3.4511185
Log P
3.4511483
Molar Refractivity
118.5365
Polarizability
42.491356
Polar Surface Area
140.04
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.55
LOG S
-3.59
Solubility (Water)
1.05e-01 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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