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CAS 1359655-89-2 7-tert-butyl 1-methyl 3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate molecular structure lightbox
CAS RN: 1359655-89-2

7-tert-butyl 1-methyl 3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251020 1g Out of stock 8-10 business days Inquiry
  • Product code: LINH913471
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1359655-89-2 / 7-O-tert-butyl 1-O-methyl 3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate

Standard CAS: 1359655-89-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1359655-89-2
Multi CAS
No
Molecular Formula
C14H21N3O4
Molecular Weight
295.330000
Exact Mass
295.153206
SMILES
CC1=NC(=C2N1CCN(C2)C(=O)OC(C)(C)C)C(=O)OC
InChI
InChI=1S/C14H21N3O4/c1-9-15-11(12(18)20-5)10-8-16(6-7-17(9)10)13(19)21-14(2,3)4/h6-8H2,1-5H3
InChIKey
XGEPMUMXVHGMTI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
74.95
TPSA
73.66

LogP / Solubility

WLOGP
1.73
MLOGP
1.53
XLogP3
1
Consensus LogP
1.42
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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