N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)benzamide

• ChemBase编号: 5745
• 分子式: C15H16N6OS2
• 平均质量: 360.45714
• 单一同位素质量: 360.08270116
• SMILES: c1cc(c(cc1Sc1nncn1C)C(=O)Nc1nc(cs1)C)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)Nc1scc(n1)C)Sc1nncn1C
• 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)
• InChIKey: XRJAKERBMMBUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)benzamide
• IUPAC传统名: 5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-2-(methylamino)benzamide
• 别名: 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide

登记号

• PubChem SID: 160969172; 99444589
• PubChem CID: 25229552

理论计算性质

JChem

• Acid pKa: 9.549516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6798224
• LogD (pH = 7.4): 2.6771588
• Log P: 2.6800756
• 摩尔折射率: 101.2836 cm^3
• 极化性: 35.859505 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.52
• LOG S: -3.6
• 溶解度: 9.08e-02 g/l

详细说明

DrugBank - DB08118

Drug information: experimental