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

• ChemBase编号: 856926
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: n1(c(ncc1)c1ccncc1)C(Cc1nc(ccc1)C)C
• Canonical SMILES: Cc1cccc(n1)CC(n1ccnc1c1ccncc1)C
• InChI: InChI=1S/C17H18N4/c1-13-4-3-5-16(20-13)12-14(2)21-11-10-19-17(21)15-6-8-18-9-7-15/h3-11,14H,12H2,1-2H3
• InChIKey: KRJCSKCZODVFEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0488453
• LogD (pH = 7.4): 2.2213883
• Log P: 2.2587802
• 摩尔折射率: 92.4974 cm^3
• 极化性: 32.360676 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.43
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4