2-(2-methylphenyl)-5-{1-[2-(oxan-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 640014
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(ccn1)CCC1OCCCC1)c1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)c1nccn1CCC1CCCCO1
• InChI: InChI=1S/C21H24N4O/c1-16-6-2-3-8-19(16)20-23-14-17(15-24-20)21-22-10-12-25(21)11-9-18-7-4-5-13-26-18/h2-3,6,8,10,12,14-15,18H,4-5,7,9,11,13H2,1H3
• InChIKey: DTRQNSMQXLBSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-5-{1-[2-(oxan-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(2-methylphenyl)-5-{1-[2-(oxan-2-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-(2-methylphenyl)-5-{1-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4425044
• LogD (pH = 7.4): 3.8298798
• Log P: 3.8388853
• 摩尔折射率: 123.8488 cm^3
• 极化性: 40.463585 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.29
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5