2-(methylamino)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 787746
• 分子式: C14H13F3N4O
• 平均质量: 310.2744296
• 单一同位素质量: 310.10414572
• SMILES: C(NC(=O)c1c(nccc1)NC)(C(F)(F)F)c1ncccc1
• Canonical SMILES: CNc1ncccc1C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C14H13F3N4O/c1-18-12-9(5-4-8-20-12)13(22)21-11(14(15,16)17)10-6-2-3-7-19-10/h2-8,11H,1H3,(H,18,20)(H,21,22)
• InChIKey: OYRMDSVSQQLTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-(methylamino)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.085427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0748734
• LogD (pH = 7.4): 2.2986882
• Log P: 2.3024504
• 摩尔折射率: 75.5124 cm^3
• 极化性: 26.984798 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.01
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5