N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE
Thuốc Gốc
Small Molecule
CTHH: C17H21ClN6
PTK: 344.842
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
344.842
Monoisotopic mass
344.151622409
InChI
InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
InChI Key
InChIKey=ZTYBIJUAAWLJNU-UHFFFAOYSA-N
IUPAC Name
7-N-butyl-2-N-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
Traditional IUPAC Name
7-N-butyl-2-N-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
SMILES
CCCCNC1=CC(C)=NC2=NC(NC3=CC(Cl)=CC=C3C)=NN12
Độ hòa tan
6.48e-03 g/l
logP
4.47
logS
-4.7
pKa (strongest acidic)
10.59
pKa (Strongest Basic)
0.97
PSA
67.14 Å2
Refractivity
109.8 m3·mol-1
Polarizability
38.11 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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