5-[1-(3,5-dimethylphenyl)-1H-imidazol-2-yl]-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 437295
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1(c(c2cnc(nc2)N(C)C)ncc1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ccnc1c1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H19N5/c1-12-7-13(2)9-15(8-12)22-6-5-18-16(22)14-10-19-17(20-11-14)21(3)4/h5-11H,1-4H3
• InChIKey: NTEWTVXDPSQSIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,5-dimethylphenyl)-1H-imidazol-2-yl]-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-[1-(3,5-dimethylphenyl)imidazol-2-yl]-N,N-dimethylpyrimidin-2-amine
• 别名: 5-[1-(3,5-dimethylphenyl)-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): 3.3802886
• LogD (pH = 7.4): 3.646231
• Log P: 3.6513429
• 摩尔折射率: 110.2293 cm^3
• 极化性: 34.274063 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.38
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3