1-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 745883
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1nnc(c1)c1ncc[nH]1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C13H15N7O/c1-9-7-10(2)20(13(21)16-9)6-5-19-8-11(17-18-19)12-14-3-4-15-12/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
• InChIKey: RFRQMDOATLWUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.96465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08558029
• LogD (pH = 7.4): 0.17486401
• Log P: 0.17627308
• 摩尔折射率: 99.3049 cm^3
• 极化性: 29.084164 Å^3
• 极化表面积: 92.06 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: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -1.69
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 4