2-ethyl-4-{1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 613624
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1(c(c2nc(ncc2)CC)ncc1)C(c1nc(no1)CC)C
• Canonical SMILES: CCc1nccc(n1)c1nccn1C(c1onc(n1)CC)C
• InChI: InChI=1S/C15H18N6O/c1-4-12-16-7-6-11(18-12)14-17-8-9-21(14)10(3)15-19-13(5-2)20-22-15/h6-10H,4-5H2,1-3H3
• InChIKey: NECSWFKKYYCVQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.123258
• LogD (pH = 7.4): 3.1248643
• Log P: 3.1248848
• 摩尔折射率: 92.8556 cm^3
• 极化性: 31.158876 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.63
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5