N-{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methylpyridin-2-amine

• ChemBase编号: 342190
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c(ncn1CCNc1nccc(c1)C)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Cc1ccnc(c1)NCCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-15-7-8-21-17(13-15)22-11-12-26-14-25-18(16-5-3-2-4-6-16)19(26)20-23-9-10-24-20/h2-10,13-14H,11-12H2,1H3,(H,21,22)(H,23,24)
• InChIKey: JELCUMSNRGCXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methylpyridin-2-amine
• IUPAC传统名: N-{2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}-4-methylpyridin-2-amine
• 别名: 4-methyl-N-[2-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.024609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3725387
• LogD (pH = 7.4): 2.8020248
• Log P: 3.1025343
• 摩尔折射率: 114.0882 cm^3
• 极化性: 40.423542 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.42
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6