5-{1-[1-(5-methylpyridin-2-yl)ethyl]-1H-imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 860520
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: n1(c(c2cnc(nc2)c2sccc2)ncc1)C(c1ncc(cc1)C)C
• Canonical SMILES: Cc1ccc(nc1)C(n1ccnc1c1cnc(nc1)c1cccs1)C
• InChI: InChI=1S/C19H17N5S/c1-13-5-6-16(21-10-13)14(2)24-8-7-20-19(24)15-11-22-18(23-12-15)17-4-3-9-25-17/h3-12,14H,1-2H3
• InChIKey: ZJAJCERXAZMSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(5-methylpyridin-2-yl)ethyl]-1H-imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[1-(5-methylpyridin-2-yl)ethyl]imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{1-[1-(5-methylpyridin-2-yl)ethyl]-1H-imidazol-2-yl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3214378
• LogD (pH = 7.4): 3.8340023
• Log P: 3.8441834
• 摩尔折射率: 119.445 cm^3
• 极化性: 38.64332 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.39
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4