2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO
Thuốc Gốc
Small Molecule
CTHH: C20H17ClF3N5O3
PTK: 467.829
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
467.829
Monoisotopic mass
467.097201757
InChI
InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
InChI Key
InChIKey=ZIGSBBKEPNQXRG-UHFFFAOYSA-N
IUPAC Name
2-(2-{[5-chloro-4-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-3-oxo-3,4-dihydropyrazin-2-yl]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate
Traditional IUPAC Name
2-(2-{[5-chloro-4-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-3-oxopyrazin-2-yl]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate
SMILES
[O-][N+]1=CC=CC=C1C(F)(F)CNC1=NC=C(Cl)N(CC(=O)NCC2=C(F)C=CC=C2)C1=O
Độ hòa tan
3.14e-03 g/l
logP
1.14
logS
-5.2
pKa (strongest acidic)
12.46
pKa (Strongest Basic)
2.02
PSA
99.26 Å2
Refractivity
120.28 m3·mol-1
Polarizability
41.34 Å3
Rotatable Bond Count
8
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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