2,3-dimethyl-6-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]quinoxaline

• ChemBase编号: 828592
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc3nc(c(nc3cc2)C)C)ccn1
• Canonical SMILES: Cc1nc2cc(ccc2nc1C)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C17H16N6/c1-10-11(2)22-15-8-13(4-5-14(15)21-10)23-7-6-18-17(23)16-12(3)19-9-20-16/h4-9H,1-3H3,(H,19,20)
• InChIKey: UAMMBZVMVBSEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]quinoxaline
• 别名: 2,3-dimethyl-6-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)quinoxaline

理论计算性质

JChem

• Acid pKa: 12.110534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85116386
• LogD (pH = 7.4): 1.2727426
• Log P: 1.2826548
• 摩尔折射率: 107.1072 cm^3
• 极化性: 35.547173 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.36
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2