2-ethyl-5-{1-[2-(3-methoxyphenyl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 392476
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n(ccn1)CCc1cc(OC)ccc1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)c1nccn1CCc1cccc(c1)OC
• InChI: InChI=1S/C18H20N4O/c1-3-17-20-12-15(13-21-17)18-19-8-10-22(18)9-7-14-5-4-6-16(11-14)23-2/h4-6,8,10-13H,3,7,9H2,1-2H3
• InChIKey: BAPFDMJPGPLVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{1-[2-(3-methoxyphenyl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{1-[2-(3-methoxyphenyl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-ethyl-5-{1-[2-(3-methoxyphenyl)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): 2.739147
• LogD (pH = 7.4): 3.1296232
• Log P: 3.1387525
• 摩尔折射率: 100.7575 cm^3
• 极化性: 34.87436 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: 2.41
• LOG S: -3.51
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6