2-({[2-(2-fluorophenoxy)pyridin-3-yl]methyl}amino)-6-methylpyridine-3-carbonitrile

• ChemBase编号: 822850
• 分子式: C19H15FN4O
• 平均质量: 334.3470032
• 单一同位素质量: 334.12298934
• SMILES: c1(c(C#N)ccc(n1)C)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: N#Cc1ccc(nc1NCc1cccnc1Oc1ccccc1F)C
• InChI: InChI=1S/C19H15FN4O/c1-13-8-9-14(11-21)18(24-13)23-12-15-5-4-10-22-19(15)25-17-7-3-2-6-16(17)20/h2-10H,12H2,1H3,(H,23,24)
• InChIKey: STFDZJUSOMUGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2-fluorophenoxy)pyridin-3-yl]methyl}amino)-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-({[2-(2-fluorophenoxy)pyridin-3-yl]methyl}amino)-6-methylpyridine-3-carbonitrile
• 别名: 2-({[2-(2-fluorophenoxy)pyridin-3-yl]methyl}amino)-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.998524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5477264
• LogD (pH = 7.4): 3.5544364
• Log P: 3.5545228
• 摩尔折射率: 93.9479 cm^3
• 极化性: 34.6916 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: 3.36
• LOG S: -4.77
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5