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

• ChemBase编号: 694417
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c1(n(ccn1)CCn1cncc1)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1nccn1CCn1cncc1
• InChI: InChI=1S/C14H16N6/c1-2-13-16-4-3-12(18-13)14-17-6-8-20(14)10-9-19-7-5-15-11-19/h3-8,11H,2,9-10H2,1H3
• InChIKey: MPJRDBBAXGVRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{1-[2-(imidazol-1-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-ethyl-4-{1-[2-(1H-imidazol-1-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): 0.915839
• LogD (pH = 7.4): 1.4920242
• Log P: 1.5663341
• 摩尔折射率: 86.4952 cm^3
• 极化性: 29.164845 Å^3
• 极化表面积: 61.42 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: 0.78
• LOG S: -1.82
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5