5-{1-[2-(2-chlorophenyl)ethyl]-1H-imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 863687
• 分子式: C17H18ClN5
• 平均质量: 327.81132
• 单一同位素质量: 327.12507328
• SMILES: c1(n(ccn1)CCc1c(Cl)cccc1)c1cnc(nc1)N(C)C
• Canonical SMILES: Clc1ccccc1CCn1ccnc1c1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H18ClN5/c1-22(2)17-20-11-14(12-21-17)16-19-8-10-23(16)9-7-13-5-3-4-6-15(13)18/h3-6,8,10-12H,7,9H2,1-2H3
• InChIKey: GRACBSXWVUVKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2-chlorophenyl)ethyl]-1H-imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{1-[2-(2-chlorophenyl)ethyl]imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{1-[2-(2-chlorophenyl)ethyl]-1H-imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.157949
• LogD (pH = 7.4): 3.573124
• Log P: 3.5837207
• 摩尔折射率: 104.2224 cm^3
• 极化性: 35.42461 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.73
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5