2,6-dimethyl-4-(1-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1H-imidazol-2-yl)phenol

• ChemBase编号: 601961
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c2cc(c(c(c2)C)O)C)n(ccn1)CCN1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1cc(cc(c1O)C)c1nccn1CCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H26N6O/c1-16-14-18(15-17(2)19(16)28)20-22-6-7-26(20)11-8-25-9-12-27(13-10-25)21-23-4-3-5-24-21/h3-7,14-15,28H,8-13H2,1-2H3
• InChIKey: UMOFLUGMGABLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-(1-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1H-imidazol-2-yl)phenol
• IUPAC传统名: 2,6-dimethyl-4-(1-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}imidazol-2-yl)phenol
• 别名: 2,6-dimethyl-4-{1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 10.3606825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7523196
• LogD (pH = 7.4): 2.8463416
• Log P: 3.3386595
• 摩尔折射率: 122.2524 cm^3
• 极化性: 42.25001 Å^3
• 极化表面积: 70.31 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: 3.11
• LOG S: -3.03
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5