2-ethyl-4-{1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 451703
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: n1(c(c2nc(ncc2)CC)ncc1)C(c1nc(cs1)C)C
• Canonical SMILES: CCc1nccc(n1)c1nccn1C(c1scc(n1)C)C
• InChI: InChI=1S/C15H17N5S/c1-4-13-16-6-5-12(19-13)14-17-7-8-20(14)11(3)15-18-10(2)9-21-15/h5-9,11H,4H2,1-3H3
• InChIKey: VNJQAVZRDFUFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-ethyl-4-{1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 极化性: 31.963114 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9210432
• LogD (pH = 7.4): 2.923405
• Log P: 2.9234352
• 摩尔折射率: 92.7881 cm^3

Provided by Chembridge

• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.71