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

• ChemBase编号: 423115
• 分子式: C21H16N6O2
• 平均质量: 384.39074
• 单一同位素质量: 384.13347378
• SMILES: n1(c(ncc1)c1ccc(Oc2ncccn2)cc1)c1cc2nc([nH]c2cc1)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)n1ccnc1c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C21H16N6O2/c28-13-19-25-17-7-4-15(12-18(17)26-19)27-11-10-22-20(27)14-2-5-16(6-3-14)29-21-23-8-1-9-24-21/h1-12,28H,13H2,(H,25,26)
• InChIKey: ZZARJANNBFTADV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.004479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0960596
• LogD (pH = 7.4): 2.5963814
• Log P: 2.6088183
• 摩尔折射率: 127.0125 cm^3
• 极化性: 43.007633 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.42
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5