5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide

• ChemBase编号: 5599
• 分子式: C21H17F3N4O2
• 平均质量: 414.3804896
• 单一同位素质量: 414.13036046
• SMILES: FC(F)(F)c1cc(ccc1)NC(=O)c1cc(c(cc1)C)Nc1cc(cnc1)C(=O)N
• Canonical SMILES: O=C(c1ccc(c(c1)Nc1cncc(c1)C(=O)N)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)
• InChIKey: SAAYRHKJHDIDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
• 别名: 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide

登记号

• PubChem SID: 160969027; 99444441
• PubChem CID: 24875320

理论计算性质

JChem

• Acid pKa: 11.554164
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.5201867
• LogD (pH = 7.4): 3.5291498
• Log P: 3.5292943
• 摩尔折射率: 108.0141 cm^3
• 极化性: 38.44919 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.29
• LOG S: -5.26
• 溶解度: 2.28e-03 g/l

详细说明

DrugBank - DB07970

Drug information: experimental