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

• ChemBase编号: 820353
• 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)c1ncc(C(F)(F)F)cc1)NCc1cnccc1
• Canonical SMILES: FC(c1ccc(nc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)(F)F
• InChI: InChI=1S/C19H14F3N5/c20-19(21,22)13-3-4-16(25-11-13)15-8-17(27-18-14(15)5-7-24-18)26-10-12-2-1-6-23-9-12/h1-9,11H,10H2,(H2,24,26,27)
• InChIKey: GPTIDBBOYRVTAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.841137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2601314
• LogD (pH = 7.4): 3.4856791
• Log P: 3.4890854
• 摩尔折射率: 96.4842 cm^3
• 极化性: 36.62548 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: 3.27
• LOG S: -3.38
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4