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

• ChemBase编号: 672248
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2nc(nc(c2C)C)C(F)(F)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H18F3N5O/c1-9-10(2)23-16(17(18,19)20)25-14(9)12-8-13(21-6-7-26-3)24-15-11(12)4-5-22-15/h4-5,8H,6-7H2,1-3H3,(H2,21,22,24)
• InChIKey: ZZYDROICGSIZNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.83539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5382566
• LogD (pH = 7.4): 3.665391
• Log P: 3.667288
• 摩尔折射率: 93.1868 cm^3
• 极化性: 35.031414 Å^3
• 极化表面积: 75.72 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.75
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5