1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluorome
Thuốc Gốc
Small Molecule
CTHH: C19H17F3N8OS
PTK: 462.451
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
462.451
Monoisotopic mass
462.119812511
InChI
InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)
InChI Key
InChIKey=UOLCZAFAGDOUFX-UHFFFAOYSA-N
IUPAC Name
3-{5-[2-({1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea
Traditional IUPAC Name
3-{5-[2-({1-methylpyrazolo[4,3-d]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea
SMILES
CN1N=CC2=C1C(NCCC1=CN=C(NC(=O)NC3=CC=CC(=C3)C(F)(F)F)S1)=NC=N2
Độ hòa tan
1.10e-02 g/l
logP
3.46
logS
-4.6
pKa (strongest acidic)
10.17
pKa (Strongest Basic)
2.74
PSA
109.65 Å2
Refractivity
128 m3·mol-1
Polarizability
43.58 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
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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