N-{3-[6-amino-5-cyano-4-(3-ethenylphenyl)pyridin-2-yl]phenyl}acetamide

• ChemBase编号: 337300
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: c1(c(cc(nc1N)c1cc(NC(=O)C)ccc1)c1cc(C=C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)C=C)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C22H18N4O/c1-3-15-6-4-7-16(10-15)19-12-21(26-22(24)20(19)13-23)17-8-5-9-18(11-17)25-14(2)27/h3-12H,1H2,2H3,(H2,24,26)(H,25,27)
• InChIKey: CJGAQSSNRUGEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[6-amino-5-cyano-4-(3-ethenylphenyl)pyridin-2-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[6-amino-5-cyano-4-(3-ethenylphenyl)pyridin-2-yl]phenyl}acetamide
• 别名: N-{3-[6-amino-5-cyano-4-(3-vinylphenyl)pyridin-2-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.125799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.030694
• LogD (pH = 7.4): 4.031899
• Log P: 4.0319147
• 摩尔折射率: 109.0863 cm^3
• 极化性: 42.806705 Å^3
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.44
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 4