2-methyl-4-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}pyrimidine

• ChemBase编号: 583538
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc(c3nc(ncc3)C)ccc2)ccn1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C18H16N6/c1-12-17(22-11-21-12)18-20-8-9-24(18)15-5-3-4-14(10-15)16-6-7-19-13(2)23-16/h3-11H,1-2H3,(H,21,22)
• InChIKey: MWWSWOURYKNFII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.110605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.818739
• LogD (pH = 7.4): 2.2617135
• Log P: 2.2719355
• 摩尔折射率: 112.5847 cm^3
• 极化性: 37.23754 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: 3.08
• LOG S: -4.14
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3