4,5-dimethyl-6-{1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 794237
• 分子式: C14H11F3N4
• 平均质量: 292.2591496
• 单一同位素质量: 292.09358103
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c2c([nH]cc2)ncc1
• Canonical SMILES: Cc1nc(nc(c1C)c1ccnc2c1cc[nH]2)C(F)(F)F
• InChI: InChI=1S/C14H11F3N4/c1-7-8(2)20-13(14(15,16)17)21-11(7)9-3-5-18-12-10(9)4-6-19-12/h3-6H,1-2H3,(H,18,19)
• InChIKey: QHKLNLITEWSEAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.995472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5993066
• LogD (pH = 7.4): 3.6033146
• Log P: 3.6033661
• 摩尔折射率: 71.636 cm^3
• 极化性: 27.654022 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.98
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 1