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

• ChemBase编号: 648777
• 分子式: C16H15F3N4O
• 平均质量: 336.3117096
• 单一同位素质量: 336.11979578
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(F)(F)F)cc1)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc(cn2)C(F)(F)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15F3N4O/c1-24-7-6-20-14-8-12(11-4-5-21-15(11)23-14)13-3-2-10(9-22-13)16(17,18)19/h2-5,8-9H,6-7H2,1H3,(H2,20,21,23)
• InChIKey: FBNLXLUHZGFLOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.841864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.771366
• LogD (pH = 7.4): 2.9327786
• Log P: 2.9353094
• 摩尔折射率: 85.072 cm^3
• 极化性: 32.357307 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.07
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5