2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide

• ChemBase编号: 5836
• 分子式: C14H12FN5OS2
• 平均质量: 349.4063832
• 单一同位素质量: 349.04673025
• SMILES: s1ccnc1NC(=O)c1c(cc(c(c1)Sc1n(ccn1)C)F)N
• Canonical SMILES: Nc1cc(F)c(cc1C(=O)Nc1nccs1)Sc1nccn1C
• InChI: InChI=1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)
• InChIKey: YUCYMQBDBXVNCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 2-amino-4-fluoro-5-[(1-methylimidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide
• 别名: 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE; 2-amino-4-fluoro-5-((1-methyl-1h-imidazol-2-yl)thio)-n-thiazol-2-ylbenzamide

登记号

• CAS号: 603107-76-2
• PubChem SID: 160969263; 99444681
• PubChem CID: 449003

理论计算性质

JChem

• Acid pKa: 11.315248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.253827
• LogD (pH = 7.4): 3.348718
• Log P: 3.3501549
• 摩尔折射率: 91.1989 cm^3
• 极化性: 32.86543 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.36
• LOG S: -3.54
• 溶解度: 9.98e-02 g/l

分子性质

产品相关信息

• 纯度: 97%

详细说明

DrugBank - DB08210

Drug information: experimental