{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-1-(3-methylthiophen-2-yl)ethyl}dimethylamine

• ChemBase编号: 709729
• 分子式: C21H23N5S
• 平均质量: 377.50582
• 单一同位素质量: 377.16741676
• SMILES: c1(n(cnc1c1ccccc1)CC(c1c(ccs1)C)N(C)C)c1ncc[nH]1
• Canonical SMILES: CN(C(c1sccc1C)Cn1cnc(c1c1ncc[nH]1)c1ccccc1)C
• InChI: InChI=1S/C21H23N5S/c1-15-9-12-27-20(15)17(25(2)3)13-26-14-24-18(16-7-5-4-6-8-16)19(26)21-22-10-11-23-21/h4-12,14,17H,13H2,1-3H3,(H,22,23)
• InChIKey: HBOLUIVFUNCACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-1-(3-methylthiophen-2-yl)ethyl}dimethylamine
• IUPAC传统名: {2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]-1-(3-methylthiophen-2-yl)ethyl}dimethylamine
• 别名: N,N-dimethyl-1-(3-methyl-2-thienyl)-2-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.024178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6564682
• LogD (pH = 7.4): 2.6141746
• Log P: 4.1670165
• 摩尔折射率: 120.8406 cm^3
• 极化性: 44.02627 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 3.62
• LOG S: -4.04
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6