2-({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}amino)-6-methylpyridine-3-carbonitrile

• ChemBase编号: 394557
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(c(C#N)ccc(n1)C)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNc1nc(C)ccc1C#N
• InChI: InChI=1S/C20H18N4O2/c1-14-9-10-15(12-21)19(24-14)23-13-16-6-5-11-22-20(16)26-18-8-4-3-7-17(18)25-2/h3-11H,13H2,1-2H3,(H,23,24)
• InChIKey: RPTOYWXRALGGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}amino)-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}amino)-6-methylpyridine-3-carbonitrile
• 别名: 2-({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}amino)-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.998524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2473512
• LogD (pH = 7.4): 3.2540634
• Log P: 3.2541494
• 摩尔折射率: 100.1947 cm^3
• 极化性: 37.550003 Å^3
• 极化表面积: 80.06 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: 1
• Log P: 2.06
• LOG S: -3.75
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 6