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

• ChemBase编号: 847861
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)OC)c1cc(OCC(=O)N)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OCC(=O)N)c1ccc(cc1)OC
• InChI: InChI=1S/C21H18N4O3/c1-27-15-7-5-13(6-8-15)19-10-17(18(11-22)21(24)25-19)14-3-2-4-16(9-14)28-12-20(23)26/h2-10H,12H2,1H3,(H2,23,26)(H2,24,25)
• InChIKey: CUNKHJQCXDMNTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-amino-3-cyano-6-(4-methoxyphenyl)pyridin-4-yl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[2-amino-3-cyano-6-(4-methoxyphenyl)pyridin-4-yl]phenoxy}acetamide
• 别名: 2-{3-[2-amino-3-cyano-6-(4-methoxyphenyl)pyridin-4-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.578012
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4116716
• LogD (pH = 7.4): 2.413181
• Log P: 2.4132004
• 摩尔折射率: 105.3702 cm^3
• 极化性: 42.401196 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: 2.83
• LOG S: -4.61
• 极化表面积: 124.25 Å^2
• 可自由旋转的化学键: 6