2-{2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-phenylpyrimidine

• ChemBase编号: 852199
• 分子式: C24H20N6
• 平均质量: 392.4558
• 单一同位素质量: 392.17494467
• SMILES: c1(c(ncn1CCc1nc(c2ccccc2)ccn1)c1ccccc1)c1nc[nH]c1
• Canonical SMILES: c1ccc(cc1)c1ccnc(n1)CCn1cnc(c1c1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C24H20N6/c1-3-7-18(8-4-1)20-11-13-26-22(29-20)12-14-30-17-28-23(19-9-5-2-6-10-19)24(30)21-15-25-16-27-21/h1-11,13,15-17H,12,14H2,(H,25,27)
• InChIKey: UUXWDOQJFVBGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-phenylpyrimidine
• IUPAC传统名: 2-{2-[5-(1H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}-4-phenylpyrimidine
• 别名: 5'-phenyl-3'-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.126053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9713967
• LogD (pH = 7.4): 4.2956243
• Log P: 4.3015647
• 摩尔折射率: 116.5214 cm^3
• 极化性: 48.313587 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.05
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6