5-{1-[2-(3-methylthiophen-2-yl)ethyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 648525
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: c1(n(ccn1)CCc1c(ccs1)C)c1cnc(nc1)c1ncccc1
• Canonical SMILES: Cc1ccsc1CCn1ccnc1c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H17N5S/c1-14-6-11-25-17(14)5-9-24-10-8-21-19(24)15-12-22-18(23-13-15)16-4-2-3-7-20-16/h2-4,6-8,10-13H,5,9H2,1H3
• InChIKey: VSCWHCVCUVSIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3-methylthiophen-2-yl)ethyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[2-(3-methylthiophen-2-yl)ethyl]imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{1-[2-(3-methyl-2-thienyl)ethyl]-1H-imidazol-2-yl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.709617
• LogD (pH = 7.4): 4.084923
• Log P: 4.0934563
• 摩尔折射率: 119.9667 cm^3
• 极化性: 38.543526 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.17
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5