CAS RN: 313397-13-6
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- Product code: starshine_CAS313397-13-6
- Purity/Analytical Methods: >99.0%
313397-13-6 / N-(3-morpholin-4-ylpropyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Basic Information
CAS
313397-13-6
Multi CAS
Yes
Molecular Formula
C26H27N5O2
Molecular Weight
441.500000
Exact Mass
441.216475
InChI
InChI=1S/C26H27N5O2/c32-26(27-12-7-13-30-14-16-33-17-15-30)22-19-28-31-24(21-10-5-2-6-11-21)18-23(29-25(22)31)20-8-3-1-4-9-20/h1-6,8-11,18-19H,7,12-17H2,(H,27,32)
InChIKey
JTRXWCLQFAZHGP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
21
Fraction Csp3
0.27
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
128.07
TPSA
71.76
LogP / Solubility
WLOGP
3.52
MLOGP
3.12
XLogP3
2.9
Consensus LogP
3.18
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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