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

• ChemBase编号: 427112
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2n(ccn2)CCC)n(c2cc(c3nc(ncc3)C)ccc2)ccn1
• Canonical SMILES: CCCn1ccnc1c1nccn1c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C20H20N6/c1-3-11-25-12-9-22-19(25)20-23-10-13-26(20)17-6-4-5-16(14-17)18-7-8-21-15(2)24-18/h4-10,12-14H,3,11H2,1-2H3
• InChIKey: KIFSRKDDMURZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[2-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}pyrimidine
• IUPAC传统名: 2-methyl-4-{3-[2-(1-propylimidazol-2-yl)imidazol-1-yl]phenyl}pyrimidine
• 别名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-1'-propyl-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): 3.6055636
• LogD (pH = 7.4): 3.6970985
• Log P: 3.6984115
• 摩尔折射率: 132.2504 cm^3
• 极化性: 40.232056 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.77
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5