N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide

• ChemBase编号: 4923
• 分子式: C18H19BrN4O4
• 平均质量: 435.27186
• 单一同位素质量: 434.05896711
• SMILES: c1c(c(cc(c1Br)OC)CC(=O)Nc1nc(c(c(c1)N)C#N)OCC)OC
• Canonical SMILES: CCOc1nc(NC(=O)Cc2cc(OC)c(cc2OC)Br)cc(c1C#N)N
• InChI: InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)
• InChIKey: GKODDLYLEKSDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide
• IUPAC传统名: N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide
• 别名: N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE

登记号

• PubChem SID: 160968355; 99443743
• PubChem CID: 6852206

理论计算性质

JChem

• Acid pKa: 11.848233
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6959023
• LogD (pH = 7.4): 2.6962364
• Log P: 2.6962557
• 摩尔折射率: 106.296 cm^3
• 极化性: 39.18969 Å^3
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.5
• LOG S: -4.34
• 溶解度: 2.00e-02 g/l

详细说明

DrugBank - DB07272

Drug information: experimental