5-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxypyridine-2-carboxamide

• ChemBase编号: 4927
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1c(c(cc(c1)OC)CNC(=O)c1nc(c(cc1)C#N)OCC)OC
• Canonical SMILES: CCOc1nc(ccc1C#N)C(=O)NCc1cc(OC)ccc1OC
• InChI: InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)
• InChIKey: VEGKZYFYGCWXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxypyridine-2-carboxamide
• IUPAC传统名: 5-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxypyridine-2-carboxamide
• 别名: 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE

登记号

• PubChem SID: 99443747; 160968359
• PubChem CID: 9543521

理论计算性质

JChem

• Acid pKa: 13.157696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2745612
• LogD (pH = 7.4): 2.2745605
• Log P: 2.2745612
• 摩尔折射率: 92.2901 cm^3
• 极化性: 34.96645 Å^3
• 极化表面积: 93.47 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: 2.51
• LOG S: -4.11
• 溶解度: 2.65e-02 g/l

详细说明

DrugBank - DB07276

Drug information: experimental