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

• ChemBase编号: 681673
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(cc(nc1N)C(CC)(C)C)c1cc(c(OCC(=O)N)cc1)OC)C#N
• Canonical SMILES: CCC(c1nc(N)c(c(c1)c1ccc(c(c1)OC)OCC(=O)N)C#N)(C)C
• InChI: InChI=1S/C20H24N4O3/c1-5-20(2,3)17-9-13(14(10-21)19(23)24-17)12-6-7-15(16(8-12)26-4)27-11-18(22)25/h6-9H,5,11H2,1-4H3,(H2,22,25)(H2,23,24)
• InChIKey: ISRGRSGSLOKEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-amino-3-cyano-6-(2-methylbutan-2-yl)pyridin-4-yl]-2-methoxyphenoxy}acetamide
• IUPAC传统名: 2-{4-[2-amino-3-cyano-6-(2-methylbutan-2-yl)pyridin-4-yl]-2-methoxyphenoxy}acetamide
• 别名: 2-{4-[2-amino-3-cyano-6-(1,1-dimethylpropyl)pyridin-4-yl]-2-methoxyphenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.270343
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7469463
• LogD (pH = 7.4): 2.7554898
• Log P: 2.7556
• 摩尔折射率: 103.5009 cm^3
• 极化性: 40.56333 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: 3.16
• LOG S: -4.85
• 极化表面积: 124.25 Å^2
• 可自由旋转的化学键: 7