2-methyl-6-{2-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol

• ChemBase编号: 404199
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c1(nnn(c1)CCc1nc(nc(c1)O)C)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nnn(c1)CCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H19N7O/c1-3-6-21-8-5-16-15(21)13-10-22(20-19-13)7-4-12-9-14(23)18-11(2)17-12/h5,8-10H,3-4,6-7H2,1-2H3,(H,17,18,23)
• InChIKey: LFHNHLPQEXABLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{2-[4-(1-propylimidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• 别名: 2-methyl-6-{2-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.68774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1112049
• LogD (pH = 7.4): 2.1769376
• Log P: 2.1778564
• 摩尔折射率: 107.545 cm^3
• 极化性: 32.523933 Å^3
• 极化表面积: 94.54 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: -0.91
• LOG S: -2.02
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6