2-[(2-Oxo-2-Piperidin-1-Ylethyl)Thio]-6-(Trifluoromethyl)Pyrimidin-4(1h)-One
Thuốc Gốc
Small Molecule
CTHH: C12H14F3N3O2S
PTK: 321.319
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
321.319
Monoisotopic mass
321.075882012
InChI
InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)
InChI Key
InChIKey=UDBHGUOSOKOIAX-UHFFFAOYSA-N
IUPAC Name
2-{[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one
Traditional IUPAC Name
2-{[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-(piperidin-1-yl)ethanone
SMILES
OC1=CC(=NC(SCC(=O)N2CCCCC2)=N1)C(F)(F)F
Độ hòa tan
5.18e-01 g/l
logP
2.57
logS
-2.8
pKa (strongest acidic)
11.59
pKa (Strongest Basic)
-1.1
PSA
66.32 Å2
Refractivity
73.31 m3·mol-1
Polarizability
29.18 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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