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

• ChemBase编号: 614831
• 分子式: C18H13FN4O
• 平均质量: 320.3204232
• 单一同位素质量: 320.10733928
• SMILES: c1(c(CNc2nccc(C#N)c2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: N#Cc1ccnc(c1)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H13FN4O/c19-15-5-1-2-6-16(15)24-18-14(4-3-8-22-18)12-23-17-10-13(11-20)7-9-21-17/h1-10H,12H2,(H,21,23)
• InChIKey: MTCLZPCKQMXFEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.039724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.42283
• LogD (pH = 7.4): 3.4231484
• Log P: 3.4231527
• 摩尔折射率: 89.3564 cm^3
• 极化性: 32.927517 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: 3.14
• LOG S: -4.48
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5