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

• ChemBase编号: 429226
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(c(CNc2c(C#N)cccn2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: N#Cc1cccnc1NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H16N4O/c1-14-6-2-3-9-17(14)24-19-16(8-5-11-22-19)13-23-18-15(12-20)7-4-10-21-18/h2-11H,13H2,1H3,(H,21,23)
• InChIKey: QXFXZLFKLKNTEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.831821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7925272
• LogD (pH = 7.4): 3.793855
• Log P: 3.793872
• 摩尔折射率: 94.1812 cm^3
• 极化性: 35.035446 Å^3
• 极化表面积: 70.83 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: 1
• Log P: 3.35
• LOG S: -4.63
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5