2-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]propyl}pyrazine

• ChemBase编号: 735427
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c1(c2n(ccn2)C)n(C(Cc2nccnc2)C)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1C(Cc1cnccn1)C
• InChI: InChI=1S/C14H16N6/c1-11(9-12-10-15-3-4-16-12)20-8-6-18-14(20)13-17-5-7-19(13)2/h3-8,10-11H,9H2,1-2H3
• InChIKey: TYVLBKNGOCQSEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]propyl}pyrazine
• IUPAC传统名: 2-{2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]propyl}pyrazine
• 别名: 1-methyl-1'-(1-methyl-2-pyrazin-2-ylethyl)-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48795992
• LogD (pH = 7.4): 0.6083444
• Log P: 0.61016095
• 摩尔折射率: 95.7228 cm^3
• 极化性: 28.485027 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.78
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4