2-{3-[2-amino-3-cyano-5-methyl-6-(thiophen-2-yl)pyridin-4-yl]phenoxy}acetamide

• ChemBase编号: 541776
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c1(c(c(c(nc1N)c1sccc1)C)c1cc(OCC(=O)N)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cccc(c1)OCC(=O)N)C)c1cccs1
• InChI: InChI=1S/C19H16N4O2S/c1-11-17(12-4-2-5-13(8-12)25-10-16(21)24)14(9-20)19(22)23-18(11)15-6-3-7-26-15/h2-8H,10H2,1H3,(H2,21,24)(H2,22,23)
• InChIKey: ZKFRSNNZRGQYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-amino-3-cyano-5-methyl-6-(thiophen-2-yl)pyridin-4-yl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[2-amino-3-cyano-5-methyl-6-(thiophen-2-yl)pyridin-4-yl]phenoxy}acetamide
• 别名: 2-{3-[2-amino-3-cyano-5-methyl-6-(2-thienyl)pyridin-4-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.646004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8612032
• LogD (pH = 7.4): 2.861438
• Log P: 2.8614411
• 摩尔折射率: 100.8381 cm^3
• 极化性: 40.300037 Å^3
• 极化表面积: 115.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.94
• 极化表面积: 115.02 Å^2
• 可自由旋转的化学键: 5