2-methyl-5-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}pyrazine

• ChemBase编号: 828067
• 分子式: C13H14N6
• 平均质量: 254.29046
• 单一同位素质量: 254.12799448
• SMILES: c1(c2n(Cc3ncc(nc3)C)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1ncc(nc1)Cn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C13H14N6/c1-9-5-16-11(6-15-9)7-19-4-3-14-13(19)12-10(2)17-8-18-12/h3-6,8H,7H2,1-2H3,(H,17,18)
• InChIKey: SSOHWJSONINEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}pyrazine
• IUPAC传统名: 2-methyl-5-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}pyrazine
• 别名: 5'-methyl-1-[(5-methylpyrazin-2-yl)methyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.182055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9770553
• LogD (pH = 7.4): -0.47529772
• Log P: -0.4619063
• 摩尔折射率: 80.803 cm^3
• 极化性: 27.312418 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.59
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3