1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
Thuốc Gốc
Small Molecule
CTHH: C19H15F3N6OS2
PTK: 464.487
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
464.487
Monoisotopic mass
464.070085127
InChI
InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
InChI Key
InChIKey=JJHXPDTVQKWKHA-UHFFFAOYSA-N
IUPAC Name
3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea
Traditional IUPAC Name
3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
SMILES
FC(F)(F)C1=CC=CC(NC(=O)NC2=NC=C(CCNC3=NC=NC4=C3SC=C4)S2)=C1
Độ hòa tan
3.49e-03 g/l
logP
4.89
logS
-5.1
pKa (strongest acidic)
10.17
pKa (Strongest Basic)
3.86
PSA
91.83 Å2
Refractivity
116.11 m3·mol-1
Polarizability
43.76 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
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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