5-{1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 700747
• 分子式: C17H16N8
• 平均质量: 332.36254
• 单一同位素质量: 332.14979255
• SMILES: c1(n(CCc2n(cnn2)C)ccn1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: Cn1cnnc1CCn1ccnc1c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H16N8/c1-24-12-22-23-15(24)5-8-25-9-7-19-17(25)13-10-20-16(21-11-13)14-4-2-3-6-18-14/h2-4,6-7,9-12H,5,8H2,1H3
• InChIKey: DIGFKYSKJBHBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.34916425
• LogD (pH = 7.4): 0.72500235
• Log P: 0.73353606
• 摩尔折射率: 115.2643 cm^3
• 极化性: 35.82926 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.93
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5