N-(pyridin-2-ylmethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 410540
• 分子式: C19H14F3N5
• 平均质量: 369.3431696
• 单一同位素质量: 369.12013013
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(F)(F)F)ccn1)NCc1ncccc1
• Canonical SMILES: FC(c1ccnc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)(F)F
• InChI: InChI=1S/C19H14F3N5/c20-19(21,22)12-4-7-24-16(9-12)15-10-17(27-18-14(15)5-8-25-18)26-11-13-3-1-2-6-23-13/h1-10H,11H2,(H2,25,26,27)
• InChIKey: IVAXHORYHMUWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-(pyridin-2-ylmethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-(2-pyridinylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.84021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4196415
• LogD (pH = 7.4): 3.5682926
• Log P: 3.5705574
• 摩尔折射率: 95.962 cm^3
• 极化性: 36.626328 Å^3
• 极化表面积: 66.49 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: 2.87
• LOG S: -3.04
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4