N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]a
Thuốc Gốc
Small Molecule
CTHH: C24H21F2N5O2
PTK: 449.4526
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H21F2N5O2
Phân tử khối
449.4526
Monoisotopic mass
449.166331351
InChI
InChI=1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)
InChI Key
InChIKey=WMEYCLAVMZKZCS-UHFFFAOYSA-N
IUPAC Name
N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide
Traditional IUPAC Name
N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide
SMILES
CN1C2=C(C=NN2C2=C(F)C=C(F)C=C2)C(NC2=C(C)C=CC(=C2)C(=O)NC2CC2)=CC1=O
Độ hòa tan
1.28e-02 g/l
logP
2.66
logS
-4.5
pKa (strongest acidic)
13.38
pKa (Strongest Basic)
-0.55
PSA
79.26 Å2
Refractivity
122.55 m3·mol-1
Polarizability
45.75 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
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