2-(4-{2-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 750751
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: c1(c2nc[nH]c2)n(ccn1)CCN1CCN(c2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)CCn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C16H20N8/c1-2-19-16(20-3-1)24-10-7-22(8-11-24)6-9-23-5-4-18-15(23)14-12-17-13-21-14/h1-5,12-13H,6-11H2,(H,17,21)
• InChIKey: REBJZZRBNOTTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{2-[2-(1H-imidazol-4-yl)imidazol-1-yl]ethyl}piperazin-1-yl)pyrimidine
• 别名: 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.308758
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3763223
• LogD (pH = 7.4): 0.45423242
• Log P: 0.8827624
• 摩尔折射率: 102.7719 cm^3
• 极化性: 34.946747 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.51
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5