ethyl N-[6-(3-methanesulfonamido-4-methylphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate

• ChemBase编号: 313030
• 分子式: C17H20N6O4S
• 平均质量: 404.4435
• 单一同位素质量: 404.12667415
• SMILES: c1cc(c(cc1c1nn2c(c(c1)NC(=O)OCC)nnc2C)NS(=O)(=O)C)C
• Canonical SMILES: CCOC(=O)Nc1cc(nn2c1nnc2C)c1ccc(c(c1)NS(=O)(=O)C)C
• InChI: InChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)
• InChIKey: UYBRROMMFMPJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-[6-(3-methanesulfonamido-4-methylphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate
• IUPAC传统名: ethyl N-[6-(3-methanesulfonamido-4-methylphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate
• 别名: Bromosporine

理论计算性质

• Log P: 0.9490314
• 摩尔折射率: 116.1543 cm^3
• 极化性: 40.608078 Å^3
• 极化表面积: 127.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.767689
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9489254
• LogD (pH = 7.4): 0.94738233

分子性质

药理学性质

• 作用靶点: Epigenetic Reader Domain

产品相关信息

• 成盐信息: Free Base