{5-[2-(2-ethylpyrimidin-4-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase编号: 356424
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n1(c(c2nc(ncc2)CC)ncc1)c1cc2nc([nH]c2cc1)CO
• Canonical SMILES: CCc1nccc(n1)c1nccn1c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C17H16N6O/c1-2-15-18-6-5-13(21-15)17-19-7-8-23(17)11-3-4-12-14(9-11)22-16(10-24)20-12/h3-9,24H,2,10H2,1H3,(H,20,22)
• InChIKey: ACTVJYBULLKVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[2-(2-ethylpyrimidin-4-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC传统名: {5-[2-(2-ethylpyrimidin-4-yl)imidazol-1-yl]-1H-1,3-benzodiazol-2-yl}methanol
• 别名: {5-[2-(2-ethylpyrimidin-4-yl)-1H-imidazol-1-yl]-1H-benzimidazol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 11.983616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0364213
• LogD (pH = 7.4): 2.10447
• Log P: 2.1054235
• 摩尔折射率: 109.705 cm^3
• 极化性: 36.29383 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 2.27
• LOG S: -3.48
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4