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

• ChemBase编号: 458152
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(c(CNc2c(C#N)cccn2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNc1ncccc1C#N
• InChI: InChI=1S/C19H16N4O2/c1-24-16-8-2-3-9-17(16)25-19-15(7-5-11-22-19)13-23-18-14(12-20)6-4-10-21-18/h2-11H,13H2,1H3,(H,21,23)
• InChIKey: KUFMZTDWMZVKMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.831821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.121443
• LogD (pH = 7.4): 3.1227624
• Log P: 3.1227794
• 摩尔折射率: 95.6032 cm^3
• 极化性: 35.78532 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: 1.6
• LOG S: -3.25
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 6