2-ethoxy-5-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 488013
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: n1(c(ncc1)c1cnc(cc1)OCC)C(c1nc(sc1)C)C
• Canonical SMILES: CCOc1ccc(cn1)c1nccn1C(c1csc(n1)C)C
• InChI: InChI=1S/C16H18N4OS/c1-4-21-15-6-5-13(9-18-15)16-17-7-8-20(16)11(2)14-10-22-12(3)19-14/h5-11H,4H2,1-3H3
• InChIKey: PPXYQYHJBVNIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 2-ethoxy-5-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]imidazol-2-yl}pyridine
• 别名: 2-ethoxy-5-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3675601
• LogD (pH = 7.4): 2.823067
• Log P: 2.8357108
• 摩尔折射率: 96.6129 cm^3
• 极化性: 33.599533 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: 2.81
• LOG S: -3.89
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5