5-ethyl-2-[1-(6-methoxypyridin-3-yl)-1H-imidazol-2-yl]pyridine

• ChemBase编号: 439596
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(n(c2cnc(cc2)OC)ccn1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1c1ccc(nc1)OC
• InChI: InChI=1S/C16H16N4O/c1-3-12-4-6-14(18-10-12)16-17-8-9-20(16)13-5-7-15(21-2)19-11-13/h4-11H,3H2,1-2H3
• InChIKey: AKBREVKWCUVKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[1-(6-methoxypyridin-3-yl)-1H-imidazol-2-yl]pyridine
• IUPAC传统名: 5-ethyl-2-[1-(6-methoxypyridin-3-yl)imidazol-2-yl]pyridine
• 别名: 5-ethyl-2-[1-(6-methoxypyridin-3-yl)-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): 3.1046243
• LogD (pH = 7.4): 3.106439
• Log P: 3.1064622
• 摩尔折射率: 100.8411 cm^3
• 极化性: 32.033665 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.18
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4