1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine
Thuốc Gốc
Small Molecule
CTHH: C25H27N4O4S
PTK: 479.571
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H27N4O4S
Phân tử khối
479.571
Monoisotopic mass
479.175301062
InChI
InChI=1S/C25H27N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3,(H,31,32)
InChI Key
InChIKey=DMYWMMGDMOATRV-UHFFFAOYSA-N
IUPAC Name
{5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl}(hydroxy)nitroso
Traditional IUPAC Name
5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl(hydroxy)nitroso
SMILES
CCOC1=CC=CC=C1SC1=CC=C(C=C1[N](O)=O)C1=CC=NC(=C1)N1CCN(CC1)C(C)=O
Độ hòa tan
1.77e-02 g/l
logP
2.94
logS
-4.4
pKa (strongest acidic)
14.08
pKa (Strongest Basic)
6.31
PSA
102.18 Å2
Refractivity
135.44 m3·mol-1
Polarizability
51.66 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
0
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Substance
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