2-methyl-6-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol

• ChemBase编号: 422322
• 分子式: C13H13N7O
• 平均质量: 283.28862
• 单一同位素质量: 283.11815807
• SMILES: c1(nnn(c1)CCc1nc(nc(c1)O)C)c1cncnc1
• Canonical SMILES: Oc1cc(CCn2nnc(c2)c2cncnc2)nc(n1)C
• InChI: InChI=1S/C13H13N7O/c1-9-16-11(4-13(21)17-9)2-3-20-7-12(18-19-20)10-5-14-8-15-6-10/h4-8H,2-3H2,1H3,(H,16,17,21)
• InChIKey: AZJBNCZNSULXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{2-[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• 别名: 2-methyl-6-[2-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)ethyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.687744
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8470425
• LogD (pH = 7.4): 0.84708434
• Log P: 0.84708714
• 摩尔折射率: 87.1198 cm^3
• 极化性: 29.149683 Å^3
• 极化表面积: 102.5 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: 7
• 质子供体: 1
• Log P: -1.85
• LOG S: -1.0
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 4