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

• ChemBase编号: 629137
• 分子式: C17H16F2N4O2
• 平均质量: 346.3313464
• 单一同位素质量: 346.12413221
• SMILES: c1(c2c(c(ccc2OC)F)F)n(ccn1)CCc1nc(nc(c1)O)C
• Canonical SMILES: COc1ccc(c(c1c1nccn1CCc1cc(O)nc(n1)C)F)F
• InChI: InChI=1S/C17H16F2N4O2/c1-10-21-11(9-14(24)22-10)5-7-23-8-6-20-17(23)15-13(25-2)4-3-12(18)16(15)19/h3-4,6,8-9H,5,7H2,1-2H3,(H,21,22,24)
• InChIKey: XJVJHGVKUKIZAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9679444
• LogD (pH = 7.4): 3.202045
• Log P: 3.2062397
• 摩尔折射率: 98.28 cm^3
• 极化性: 33.054516 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.27
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5