2,6-dimethyl-4-{[2-(pyridin-4-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 530560
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: n1(c(ncc1)c1ccncc1)Cc1cc(nc(c1)C)C
• Canonical SMILES: Cc1cc(cc(n1)C)Cn1ccnc1c1ccncc1
• InChI: InChI=1S/C16H16N4/c1-12-9-14(10-13(2)19-12)11-20-8-7-18-16(20)15-3-5-17-6-4-15/h3-10H,11H2,1-2H3
• InChIKey: OJYFMIKWAGZOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{[2-(pyridin-4-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 2,6-dimethyl-4-{[2-(pyridin-4-yl)imidazol-1-yl]methyl}pyridine
• 别名: 2,6-dimethyl-4-[(2-pyridin-4-yl-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19135903
• LogD (pH = 7.4): 1.5037949
• Log P: 1.6550907
• 摩尔折射率: 88.4929 cm^3
• 极化性: 30.513828 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.06
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3