2-ethyl-4-{1-[2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 353434
• 分子式: C15H16N4S
• 平均质量: 284.37934
• 单一同位素质量: 284.10956753
• SMILES: c1(n(ccn1)CCc1sccc1)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1nccn1CCc1cccs1
• InChI: InChI=1S/C15H16N4S/c1-2-14-16-7-5-13(18-14)15-17-8-10-19(15)9-6-12-4-3-11-20-12/h3-5,7-8,10-11H,2,6,9H2,1H3
• InChIKey: CDTQKEORWOMZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{1-[2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{1-[2-(thiophen-2-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-ethyl-4-{1-[2-(2-thienyl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6310978
• LogD (pH = 7.4): 3.6330225
• Log P: 3.633047
• 摩尔折射率: 90.9226 cm^3
• 极化性: 30.99959 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.63
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5