4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde
Thuốc Gốc
Small Molecule
CTHH: C20H15N3O2S
PTK: 361.417
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
361.417
Monoisotopic mass
361.088497429
InChI
InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)
InChI Key
InChIKey=VKQPTVJDZIILPG-UHFFFAOYSA-N
IUPAC Name
4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde
Traditional IUPAC Name
4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde
SMILES
CC1=C(NC2=CC=NC3=CC(=CC=C23)C2=CSC(C=O)=N2)C=C(O)C=C1
Độ hòa tan
1.73e-03 g/l
logP
4.85
logS
-5.3
pKa (strongest acidic)
10.04
pKa (Strongest Basic)
6.99
PSA
75.11 Å2
Refractivity
101.51 m3·mol-1
Polarizability
38.67 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
2
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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