2-({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)pyridine-4-carbonitrile

• ChemBase编号: 841924
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(c(CNc2nccc(C#N)c2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: N#Cc1ccnc(c1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H16N4O/c1-14-5-2-3-7-17(14)24-19-16(6-4-9-22-19)13-23-18-11-15(12-20)8-10-21-18/h2-11H,13H2,1H3,(H,21,23)
• InChIKey: WHGZENQNSYDDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)pyridine-4-carbonitrile
• IUPAC传统名: 2-({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)pyridine-4-carbonitrile
• 别名: 2-({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.039726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7935388
• LogD (pH = 7.4): 3.7938678
• Log P: 3.793872
• 摩尔折射率: 94.1812 cm^3
• 极化性: 35.033447 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: 3.58
• LOG S: -4.83
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5