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

• ChemBase编号: 712260
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: n1c(n[nH]c1CCn1c(c2nc(ncc2)CC)ncc1)c1ccncc1
• Canonical SMILES: CCc1nccc(n1)c1nccn1CCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C18H18N8/c1-2-15-20-9-5-14(22-15)18-21-10-12-26(18)11-6-16-23-17(25-24-16)13-3-7-19-8-4-13/h3-5,7-10,12H,2,6,11H2,1H3,(H,23,24,25)
• InChIKey: UCZRGHJGBSPSLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.021292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5924146
• LogD (pH = 7.4): 2.5946553
• Log P: 2.5957048
• 摩尔折射率: 119.3094 cm^3
• 极化性: 37.656322 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.96
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6