2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHY
Thuốc Gốc
Small Molecule
CTHH: C21H23F3N6O2
PTK: 448.4415
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
448.4415
Monoisotopic mass
448.183458625
InChI
InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/p+2
InChI Key
InChIKey=WOYBPRBUPLYTPY-UHFFFAOYSA-P
IUPAC Name
2-{[2,2-difluoro-2-(pyridin-1-ium-2-yl)ethyl]amino}-4-({[(3-fluoro-4-methylpyridin-2-yl)methyl]carbamoyl}methyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium
Traditional IUPAC Name
2-{[2,2-difluoro-2-(pyridin-1-ium-2-yl)ethyl]amino}-4-({[(3-fluoro-4-methylpyridin-2-yl)methyl]carbamoyl}methyl)-5-methyl-3-oxopyrazin-1-ium
SMILES
CC1=C[NH+]=C(NCC(F)(F)C2=[NH+]C=CC=C2)C(=O)N1CC(=O)NCC1=C(F)C(C)=CC=N1
Độ hòa tan
1.23e-03 g/l
logP
1.26
logS
-5.6
pKa (strongest acidic)
11.75
pKa (Strongest Basic)
3.27
PSA
102.44 Å2
Refractivity
122.42 m3·mol-1
Polarizability
42.8 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
4
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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