N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide
Thuốc Gốc
Small Molecule
CTHH: C21H16F2N4O3S
PTK: 442.439
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
442.439
Monoisotopic mass
442.091117498
InChI
InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)
InChI Key
InChIKey=ILXJWLWSYAWJKZ-UHFFFAOYSA-N
IUPAC Name
N-(2,4-difluoro-3-{[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}phenyl)ethane-1-sulfonamide
Traditional IUPAC Name
N-(2,4-difluoro-3-{[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}phenyl)ethanesulfonamide
SMILES
CCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CN=CC=C2)=C1F
Độ hòa tan
3.59e-03 g/l
logP
2.28
logS
-5.1
pKa (strongest acidic)
7.28
pKa (Strongest Basic)
4.67
PSA
104.81 Å2
Refractivity
110.48 m3·mol-1
Polarizability
42.58 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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