2-({4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol

• ChemBase编号: 460890
• 分子式: C16H15F3N4O
• 平均质量: 336.3117096
• 单一同位素质量: 336.11979578
• SMILES: c12nc(cc(c3nc(cc(C(F)(F)F)c3)C)c1cc[nH]2)NCCO
• Canonical SMILES: OCCNc1cc(c2nc(C)cc(c2)C(F)(F)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15F3N4O/c1-9-6-10(16(17,18)19)7-13(22-9)12-8-14(20-4-5-24)23-15-11(12)2-3-21-15/h2-3,6-8,24H,4-5H2,1H3,(H2,20,21,23)
• InChIKey: LEGBGCWBJZARPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol
• 别名: 2-({4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.769242
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2356734
• LogD (pH = 7.4): 2.4205859
• Log P: 2.423553
• 摩尔折射率: 84.9123 cm^3
• 极化性: 32.2156 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 2.51
• LOG S: -3.8
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4