2-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}amino)-6-methylpyridine-3-carbonitrile

• ChemBase编号: 496480
• 分子式: C19H14F2N4O
• 平均质量: 352.3374664
• 单一同位素质量: 352.11356753
• SMILES: c1(c(C#N)ccc(n1)C)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: N#Cc1ccc(nc1NCc1cccnc1Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C19H14F2N4O/c1-12-4-5-13(10-22)18(25-12)24-11-14-3-2-8-23-19(14)26-17-7-6-15(20)9-16(17)21/h2-9H,11H2,1H3,(H,24,25)
• InChIKey: SUNYFACERNUYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}amino)-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}amino)-6-methylpyridine-3-carbonitrile
• 别名: 2-({[2-(2,4-difluorophenoxy)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): 3.690428
• LogD (pH = 7.4): 3.6971385
• Log P: 3.6972246
• 摩尔折射率: 94.1643 cm^3
• 极化性: 34.40057 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: 3.69
• LOG S: -5.18
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5