N-{4-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine

• ChemBase编号: 347792
• 分子式: C18H18F3N5
• 平均质量: 361.3642296
• 单一同位素质量: 361.15143026
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(F)(F)F)cc1)NC1CCNCC1
• Canonical SMILES: FC(c1ccc(nc1)c1cc(NC2CCNCC2)nc2c1cc[nH]2)(F)F
• InChI: InChI=1S/C18H18F3N5/c19-18(20,21)11-1-2-15(24-10-11)14-9-16(25-12-3-6-22-7-4-12)26-17-13(14)5-8-23-17/h1-2,5,8-10,12,22H,3-4,6-7H2,(H2,23,25,26)
• InChIKey: GUKNBMQTPHGWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• IUPAC传统名: N-{4-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-amine
• 别名: N-piperidin-4-yl-4-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.843344
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.75180775
• LogD (pH = 7.4): 0.12813385
• Log P: 2.626043
• 摩尔折射率: 94.1849 cm^3
• 极化性: 36.102104 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.21
• LOG S: -3.57
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3