2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carboxamide

• ChemBase编号: 574914
• 分子式: C19H15F3N4O2
• 平均质量: 388.3432096
• 单一同位素质量: 388.1147104
• SMILES: C(c1cc(Oc2c(CNc3c(C(=O)N)cccn3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)c1cccnc1NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N4O2/c20-19(21,22)13-5-1-6-14(10-13)28-18-12(4-2-9-25-18)11-26-17-15(16(23)27)7-3-8-24-17/h1-10H,11H2,(H2,23,27)(H,24,26)
• InChIKey: DBPHHDASDFDCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carboxamide
• IUPAC传统名: 2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carboxamide
• 别名: 2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.780824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6073177
• LogD (pH = 7.4): 3.799687
• Log P: 3.8028433
• 摩尔折射率: 98.4705 cm^3
• 极化性: 35.38026 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.4
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 6