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

• ChemBase编号: 704550
• 分子式: C18H13FN4O
• 平均质量: 320.3204232
• 单一同位素质量: 320.10733928
• SMILES: c1(c(CNc2c(C#N)cccn2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: N#Cc1cccnc1NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H13FN4O/c19-15-7-1-2-8-16(15)24-18-14(6-4-10-22-18)12-23-17-13(11-20)5-3-9-21-17/h1-10H,12H2,(H,21,23)
• InChIKey: XNJDKUKECRUDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2-fluorophenoxy)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 2-({[2-(2-fluorophenoxy)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• 别名: 2-({[2-(2-fluorophenoxy)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): 3.4218183
• LogD (pH = 7.4): 3.4231358
• Log P: 3.4231527
• 摩尔折射率: 89.3564 cm^3
• 极化性: 32.92945 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: 2.9
• LOG S: -4.28
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5