N,N-Diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Introduction

CAS No. :	15421-84-8	MDL No. :	MFCD00193104
Formula :	C10H15N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GSNOZLZNQMLSKJ-UHFFFAOYSA-N
M.W :	205.26	Pubchem ID :	5531
Synonyms :	AR-12008;Triazolopyrimidine;Trapymine;Avantrin;Trapymin;Rocornal	Chemical Name :	N,N-Diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.57
TPSA :	46.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	1.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.774 mg/ml ; 0.00377 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.08 mg/ml ; 0.00528 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.455 mg/ml ; 0.00222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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