2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRID
Thuốc Gốc
Small Molecule
CTHH: C20H19F3N6O2
PTK: 432.3991
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
432.3991
Monoisotopic mass
432.152158497
InChI
InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)
InChI Key
InChIKey=JXHWVKOKYDAROD-UHFFFAOYSA-N
IUPAC Name
2-(3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-6-methyl-2-oxo-1,2-dihydropyrazin-1-yl)-N-[(3-fluoropyridin-2-yl)methyl]acetamide
Traditional IUPAC Name
2-(3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-6-methyl-2-oxopyrazin-1-yl)-N-[(3-fluoropyridin-2-yl)methyl]acetamide
SMILES
CC1=CN=C(NCC(F)(F)C2=CC=CC=N2)C(=O)N1CC(=O)NCC1=C(F)C=CC=N1
Độ hòa tan
2.46e-02 g/l
logP
0.75
logS
-4.2
pKa (strongest acidic)
11.66
pKa (Strongest Basic)
3.12
PSA
99.58 Å2
Refractivity
104.66 m3·mol-1
Polarizability
39.86 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
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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