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

• ChemBase编号: 853553
• 分子式: C14H11F3N4
• 平均质量: 292.2591496
• 单一同位素质量: 292.09358103
• SMILES: n1c2[nH]ccc2ccc1NCc1cnc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cn1)CNc1ccc2c(n1)[nH]cc2)(F)F
• InChI: InChI=1S/C14H11F3N4/c15-14(16,17)11-3-1-9(7-19-11)8-20-12-4-2-10-5-6-18-13(10)21-12/h1-7H,8H2,(H2,18,20,21)
• InChIKey: HZMRACMBNWSQMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.505472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.412976
• LogD (pH = 7.4): 3.0393543
• Log P: 3.0595326
• 摩尔折射率: 73.5049 cm^3
• 极化性: 26.688786 Å^3
• 极化表面积: 53.6 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: 2
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.34
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3