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

• ChemBase编号: 723207
• 分子式: C18H12F2N4O
• 平均质量: 338.3108864
• 单一同位素质量: 338.09791746
• SMILES: c1(c(CNc2c(C#N)cccn2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: N#Cc1cccnc1NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C18H12F2N4O/c19-14-5-6-16(15(20)9-14)25-18-13(4-2-8-23-18)11-24-17-12(10-21)3-1-7-22-17/h1-9H,11H2,(H,22,24)
• InChIKey: XMTSAXVOAPUHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 2-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• 别名: 2-({[2-(2,4-difluorophenoxy)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): 3.56452
• LogD (pH = 7.4): 3.5658376
• Log P: 3.5658545
• 摩尔折射率: 89.5728 cm^3
• 极化性: 32.644176 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: 3.23
• LOG S: -4.69
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5