CAS RN: 111397-62-7
3,5-bis（2-benzimidazyl）pyridine
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS111397-62-7
- Purity/Analytical Methods: >99.0%
111397-62-7 / 2-[5-(1H-benzimidazol-2-yl)-3-pyridinyl]-1H-benzimidazole
DTXSID00648981 | 2,2'-(Pyridine-3,5-diyl)bis(1H-benzimidazole) | RefChem:242142
Basic Information
CAS
111397-62-7
Multi CAS
Yes
Molecular Formula
C19H13N5
Molecular Weight
311.300000
Exact Mass
311.117095
SMILES
C1=CC=C2C(=C1)NC(=N2)C3=CC(=CN=C3)C4=NC5=CC=CC=C5N4
InChI
InChI=1S/C19H13N5/c1-2-6-15-14(5-1)21-18(22-15)12-9-13(11-20-10-12)19-23-16-7-3-4-8-17(16)24-19/h1-11H,(H,21,22)(H,23,24)
InChIKey
XATQTLFKVWKYJJ-UHFFFAOYSA-N
Synonyms
DTXSID00648981
2,2'-(Pyridine-3,5-diyl)bis(1H-benzimidazole)
RefChem:242142
DTXCID90599731
3,5-Bis(1H-benzo[d]imidazol-2-yl)pyridine
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
24
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
94.41
TPSA
70.25
LogP / Solubility
WLOGP
4.17
MLOGP
3.68
XLogP3
3.3
Consensus LogP
3.72
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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