2-{4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]-2-methoxyphenoxy}acetamide

• ChemBase编号: 364183
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c1C)c1cc(c(OCC(=O)N)cc1)OC)C#N)N
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)c1c(C#N)c(N)nc(c1C)C1CC1(C)C
• InChI: InChI=1S/C21H24N4O3/c1-11-18(12-5-6-15(16(7-12)27-4)28-10-17(23)26)13(9-22)20(24)25-19(11)14-8-21(14,2)3/h5-7,14H,8,10H2,1-4H3,(H2,23,26)(H2,24,25)
• InChIKey: QKMHOBLRDWYIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]-2-methoxyphenoxy}acetamide
• IUPAC传统名: 2-{4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]-2-methoxyphenoxy}acetamide
• 别名: 2-{4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]-2-methoxyphenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.224322
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.370374
• LogD (pH = 7.4): 2.3915024
• Log P: 2.3917787
• 摩尔折射率: 106.6616 cm^3
• 极化性: 41.59879 Å^3
• 极化表面积: 124.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.26
• LOG S: -5.02
• 极化表面积: 124.25 Å^2
• 可自由旋转的化学键: 6