6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE
Thuốc Gốc
Small Molecule
CTHH: C20H15Cl3N4O3
PTK: 465.717
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
465.717
Monoisotopic mass
464.020973487
InChI
InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)
InChI Key
InChIKey=OPRAIFVPXXVXDL-UHFFFAOYSA-N
IUPAC Name
6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
Traditional IUPAC Name
6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILES
CCC1=NN(C2=C1C(=O)NC(CC1=CC(O)=C(O)C=C1)=N2)C1=C(Cl)C=C(Cl)C=C1Cl
Độ hòa tan
1.73e-02 g/l
logP
4.82
logS
-4.4
pKa (strongest acidic)
8.87
pKa (Strongest Basic)
-1.3
PSA
99.74 Å2
Refractivity
117.32 m3·mol-1
Polarizability
44.12 Å3
Rotatable Bond Count
3
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
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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