1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA
Thuốc Gốc
Small Molecule
CTHH: C16H19FN4OS
PTK: 334.412
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
334.412
Monoisotopic mass
334.126360145
InChI
InChI=1S/C16H19FN4OS/c1-3-22-13-7-9-18-12(15(13)17)6-8-19-16(23)21-14-5-4-11(2)10-20-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,19,20,21,23)
InChI Key
InChIKey=QOVMZMFNTIUFLU-UHFFFAOYSA-N
IUPAC Name
1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
Traditional IUPAC Name
1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
SMILES
CCOC1=C(F)C(CCNC(=S)NC2=CC=C(C)C=N2)=NC=C1
Độ hòa tan
4.20e-03 g/l
logP
3.05
logS
-4.9
pKa (strongest acidic)
10.93
pKa (Strongest Basic)
3.86
PSA
59.07 Å2
Refractivity
93.74 m3·mol-1
Polarizability
35.34 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
2
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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