4-{1-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}pyrimidine

• ChemBase编号: 469831
• 分子式: C16H14F2N4O
• 平均质量: 316.3053664
• 单一同位素质量: 316.11356753
• SMILES: c1(n(C(c2ncncc2)C)ccn1)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1c1nccn1C(c1ccncn1)C)F)F
• InChI: InChI=1S/C16H14F2N4O/c1-10(12-5-6-19-9-21-12)22-8-7-20-16(22)14-13(23-2)4-3-11(17)15(14)18/h3-10H,1-2H3
• InChIKey: MDEVVKXIPMXTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}pyrimidine
• IUPAC传统名: 4-{1-[2-(2,3-difluoro-6-methoxyphenyl)imidazol-1-yl]ethyl}pyrimidine
• 别名: 4-{1-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]ethyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.475568
• LogD (pH = 7.4): 2.6786437
• Log P: 2.6821537
• 摩尔折射率: 91.1557 cm^3
• 极化性: 30.71574 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.12
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4