3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
Thuốc Gốc
Small Molecule
CTHH: C20H19ClN4O3S2
PTK: 462.973
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
462.973
Monoisotopic mass
462.058709581
InChI
InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)
InChI Key
InChIKey=PRMSFVUWLBPPLY-UHFFFAOYSA-N
IUPAC Name
3-{[4-(6-chloro-1-benzothiophene-2-sulfonyl)-2-oxopiperazin-1-yl]methyl}benzene-1-carboximidamide
Traditional IUPAC Name
3-{[4-(6-chloro-1-benzothiophene-2-sulfonyl)-2-oxopiperazin-1-yl]methyl}benzenecarboximidamide
SMILES
NC(=N)C1=CC(CN2CCN(CC2=O)S(=O)(=O)C2=CC3=C(S2)C=C(Cl)C=C3)=CC=C1
Độ hòa tan
1.06e-02 g/l
logP
2.26
logS
-4.6
pKa (strongest acidic)
17.01
pKa (Strongest Basic)
11.41
PSA
107.56 Å2
Refractivity
127.33 m3·mol-1
Polarizability
46.53 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
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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