5-{1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 517971
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c1(n(ccn1)CCc1nc(cc(n1)C)C)c1cnc(nc1)c1sccc1
• Canonical SMILES: Cc1cc(C)nc(n1)CCn1ccnc1c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H18N6S/c1-13-10-14(2)24-17(23-13)5-7-25-8-6-20-19(25)15-11-21-18(22-12-15)16-4-3-9-26-16/h3-4,6,8-12H,5,7H2,1-2H3
• InChIKey: IYOOIMLORFAAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine
• 别名: 4,6-dimethyl-2-(2-{2-[2-(2-thienyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.632537
• LogD (pH = 7.4): 3.0228286
• Log P: 3.0316257
• 摩尔折射率: 122.6464 cm^3
• 极化性: 39.431915 Å^3
• 极化表面积: 69.38 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: 0
• Log P: 2.16
• LOG S: -3.69
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5