N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-4,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 339916
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c1(C(=O)NCc2c(Oc3c(cc(cc3)F)F)nccc2)c(cc(nc1)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C20H17F2N3O2/c1-12-8-13(2)24-11-16(12)19(26)25-10-14-4-3-7-23-20(14)27-18-6-5-15(21)9-17(18)22/h3-9,11H,10H2,1-2H3,(H,25,26)
• InChIKey: WNJQJDVQFOUGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-4,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-4,6-dimethylpyridine-3-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-4,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.30565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.133971
• LogD (pH = 7.4): 3.357784
• Log P: 3.3616307
• 摩尔折射率: 96.9517 cm^3
• 极化性: 36.040604 Å^3
• 极化表面积: 64.11 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: 3.52
• LOG S: -4.9
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5