2-methyl-6-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazole

• ChemBase编号: 859992
• 分子式: C15H14N6
• 平均质量: 278.31186
• 单一同位素质量: 278.12799448
• SMILES: c1(c2n(ccn2)C)n(c2cc3[nH]c(nc3cc2)C)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C15H14N6/c1-10-18-12-4-3-11(9-13(12)19-10)21-8-6-17-15(21)14-16-5-7-20(14)2/h3-9H,1-2H3,(H,18,19)
• InChIKey: SOVXYFMCJUTBIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-3H-1,3-benzodiazole
• 别名: 1-methyl-1'-(2-methyl-1H-benzimidazol-6-yl)-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.703489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4139878
• LogD (pH = 7.4): 1.5256878
• Log P: 1.6532544
• 摩尔折射率: 110.2761 cm^3
• 极化性: 31.673473 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.14
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2