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

• ChemBase编号: 467991
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(nc(cc1c1ccc(OCC(=O)N)cc1)C(CC)(C)C)N)C#N
• Canonical SMILES: CCC(c1nc(N)c(c(c1)c1ccc(cc1)OCC(=O)N)C#N)(C)C
• InChI: InChI=1S/C19H22N4O2/c1-4-19(2,3)16-9-14(15(10-20)18(22)23-16)12-5-7-13(8-6-12)25-11-17(21)24/h5-9H,4,11H2,1-3H3,(H2,21,24)(H2,22,23)
• InChIKey: GXEDKWACOJYYRW-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]phenoxy}acetamide
• IUPAC传统名: 2-{4-[2-amino-3-cyano-6-(2-methylbutan-2-yl)pyridin-4-yl]phenoxy}acetamide
• 别名: 2-{4-[2-amino-3-cyano-6-(1,1-dimethylpropyl)pyridin-4-yl]phenoxy}acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 115.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.91

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.37319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9028163
• LogD (pH = 7.4): 2.913138
• Log P: 2.9132712
• 摩尔折射率: 97.0377 cm^3
• 极化性: 38.047737 Å^3
• 极化表面积: 115.02 Å^2