4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-indole

• ChemBase编号: 350973
• 分子式: C15H12F3N3
• 平均质量: 291.2710896
• 单一同位素质量: 291.09833206
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c2c([nH]cc2)ccc1
• Canonical SMILES: Cc1nc(nc(c1C)c1cccc2c1cc[nH]2)C(F)(F)F
• InChI: InChI=1S/C15H12F3N3/c1-8-9(2)20-14(15(16,17)18)21-13(8)11-4-3-5-12-10(11)6-7-19-12/h3-7,19H,1-2H3
• InChIKey: FHVCZWLIMUCHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-indole
• IUPAC传统名: 4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-indole
• 别名: 4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 16.144709
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4832325
• LogD (pH = 7.4): 4.483233
• Log P: 4.483233
• 摩尔折射率: 73.8403 cm^3
• 极化性: 29.137987 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1