5-{1-[(3-fluoro-4-methylphenyl)methyl]-1H-imidazol-2-yl}-2-methoxypyrimidine

• ChemBase编号: 444534
• 分子式: C16H15FN4O
• 平均质量: 298.3149032
• 单一同位素质量: 298.12298934
• SMILES: c1(n(Cc2cc(c(cc2)C)F)ccn1)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nccn1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C16H15FN4O/c1-11-3-4-12(7-14(11)17)10-21-6-5-18-15(21)13-8-19-16(22-2)20-9-13/h3-9H,10H2,1-2H3
• InChIKey: GBISKCXNGIVNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-fluoro-4-methylphenyl)methyl]-1H-imidazol-2-yl}-2-methoxypyrimidine
• IUPAC传统名: 5-{1-[(3-fluoro-4-methylphenyl)methyl]imidazol-2-yl}-2-methoxypyrimidine
• 别名: 5-[1-(3-fluoro-4-methylbenzyl)-1H-imidazol-2-yl]-2-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7021885
• LogD (pH = 7.4): 3.0727777
• Log P: 3.081423
• 摩尔折射率: 91.9548 cm^3
• 极化性: 30.933695 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.37
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4