N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA
Thuốc Gốc
Small Molecule
CTHH: C16H16FN5OS
PTK: 345.395
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
345.395
Monoisotopic mass
345.105959054
InChI
InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)
InChI Key
InChIKey=PQSCCWFMTRVFDA-UHFFFAOYSA-N
IUPAC Name
3-(5-cyanopyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
Traditional IUPAC Name
3-(5-cyanopyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
SMILES
CCOC1=C(F)C(CCNC(=S)NC2=NC=C(C=C2)C#N)=NC=C1
Độ hòa tan
9.67e-03 g/l
logP
2.39
logS
-4.5
pKa (strongest acidic)
10.86
pKa (Strongest Basic)
3.67
PSA
82.86 Å2
Refractivity
94.42 m3·mol-1
Polarizability
35.23 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
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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