2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
Thuốc Gốc
Small Molecule
CTHH: C15H16N6OS2
PTK: 360.457
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
360.457
Monoisotopic mass
360.082700544
InChI
InChI=1S/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22)
InChI Key
InChIKey=XRJAKERBMMBUGR-UHFFFAOYSA-N
IUPAC Name
N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)benzamide
Traditional IUPAC Name
5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-2-(methylamino)benzamide
SMILES
CNC1=C(C=C(SC2=NN=CN2C)C=C1)C(=O)NC1=NC(C)=CS1
Độ hòa tan
9.08e-02 g/l
logP
2.68
logS
-3.6
pKa (strongest acidic)
9.55
pKa (Strongest Basic)
2.2
PSA
84.73 Å2
Refractivity
101.28 m3·mol-1
Polarizability
37.23 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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