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

• ChemBase编号: 721709
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(c(cc(nc1N)c1cc(NC(=O)C)ccc1)c1cc(c(cc1)O)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)OC)O)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C21H18N4O3/c1-12(26)24-15-5-3-4-14(8-15)18-10-16(17(11-22)21(23)25-18)13-6-7-19(27)20(9-13)28-2/h3-10,27H,1-2H3,(H2,23,25)(H,24,26)
• InChIKey: SWBOOUSRXFDUTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.81311
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.83241
• LogD (pH = 7.4): 2.817614
• Log P: 2.833976
• 摩尔折射率: 107.8441 cm^3
• 极化性: 42.31723 Å^3
• 极化表面积: 121.26 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: 5
• 质子供体: 3
• Log P: 2.27
• LOG S: -4.13
• 极化表面积: 121.26 Å^2
• 可自由旋转的化学键: 4