2-{4-[2-amino-3-cyano-5-ethyl-6-(propan-2-yl)pyridin-4-yl]-2-methoxyphenoxy}acetamide

• ChemBase编号: 826914
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(c(c(nc1N)C(C)C)CC)c1cc(c(OCC(=O)N)cc1)OC)C#N
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)c1c(C#N)c(N)nc(c1CC)C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-5-13-18(14(9-21)20(23)24-19(13)11(2)3)12-6-7-15(16(8-12)26-4)27-10-17(22)25/h6-8,11H,5,10H2,1-4H3,(H2,22,25)(H2,23,24)
• InChIKey: CKPBKDUSPNENPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-amino-3-cyano-5-ethyl-6-(propan-2-yl)pyridin-4-yl]-2-methoxyphenoxy}acetamide
• IUPAC传统名: 2-[4-(2-amino-3-cyano-5-ethyl-6-isopropylpyridin-4-yl)-2-methoxyphenoxy]acetamide
• 别名: 2-[4-(2-amino-3-cyano-5-ethyl-6-isopropylpyridin-4-yl)-2-methoxyphenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.223669
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6848562
• LogD (pH = 7.4): 2.7126408
• Log P: 2.713007
• 摩尔折射率: 104.0411 cm^3
• 极化性: 40.485523 Å^3
• 极化表面积: 124.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.94
• 极化表面积: 124.25 Å^2
• 可自由旋转的化学键: 7