5-{1-[(2,6-difluorophenyl)methyl]-1H-imidazol-2-yl}-2-(2-methoxyethyl)pyrimidine

• ChemBase编号: 674985
• 分子式: C17H16F2N4O
• 平均质量: 330.3319464
• 单一同位素质量: 330.12921759
• SMILES: n1(c(c2cnc(nc2)CCOC)ncc1)Cc1c(F)cccc1F
• Canonical SMILES: COCCc1ncc(cn1)c1nccn1Cc1c(F)cccc1F
• InChI: InChI=1S/C17H16F2N4O/c1-24-8-5-16-21-9-12(10-22-16)17-20-6-7-23(17)11-13-14(18)3-2-4-15(13)19/h2-4,6-7,9-10H,5,8,11H2,1H3
• InChIKey: LMPWSQJLNDIXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,6-difluorophenyl)methyl]-1H-imidazol-2-yl}-2-(2-methoxyethyl)pyrimidine
• IUPAC传统名: 5-{1-[(2,6-difluorophenyl)methyl]imidazol-2-yl}-2-(2-methoxyethyl)pyrimidine
• 别名: 5-[1-(2,6-difluorobenzyl)-1H-imidazol-2-yl]-2-(2-methoxyethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2896547
• LogD (pH = 7.4): 2.6584313
• Log P: 2.666719
• 摩尔折射率: 96.498 cm^3
• 极化性: 32.488884 Å^3
• 极化表面积: 52.83 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: 0
• Log P: 1.7
• LOG S: -3.06
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6