5-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]pyrimidine-2,4-diol

• ChemBase编号: 733905
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1(c2c(nc(nc2)O)O)c(ncc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1c1cnc(nc1O)O
• InChI: InChI=1S/C14H13N5O2/c1-2-9-3-4-10(16-7-9)12-15-5-6-19(12)11-8-17-14(21)18-13(11)20/h3-8H,2H2,1H3,(H2,17,18,20,21)
• InChIKey: IMHFOOURMWXLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]pyrimidine-2,4-diol
• IUPAC传统名: 5-[2-(5-ethylpyridin-2-yl)imidazol-1-yl]pyrimidine-2,4-diol
• 别名: 5-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]pyrimidine-2,4-diol

理论计算性质

JChem

• Acid pKa: 12.245913
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6289685
• LogD (pH = 7.4): 2.6299326
• Log P: 2.629951
• 摩尔折射率: 97.1069 cm^3
• 极化性: 29.837349 Å^3
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.2
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 3