1-methyl-2-(5-{1-[1-(pyrimidin-4-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 499094
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(nc2c(n1C)cccc2)c1oc(c2n(C(c3ncncc3)C)ccn2)cc1
• Canonical SMILES: Cn1c(nc2c1cccc2)c1ccc(o1)c1nccn1C(c1ccncn1)C
• InChI: InChI=1S/C21H18N6O/c1-14(15-9-10-22-13-24-15)27-12-11-23-20(27)18-7-8-19(28-18)21-25-16-5-3-4-6-17(16)26(21)2/h3-14H,1-2H3
• InChIKey: VNYVWOCAZQDMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(5-{1-[1-(pyrimidin-4-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(5-{1-[1-(pyrimidin-4-yl)ethyl]imidazol-2-yl}furan-2-yl)-1,3-benzodiazole
• 别名: 1-methyl-2-{5-[1-(1-pyrimidin-4-ylethyl)-1H-imidazol-2-yl]-2-furyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9876072
• LogD (pH = 7.4): 3.0682425
• Log P: 3.0693734
• 摩尔折射率: 125.4369 cm^3
• 极化性: 42.073288 Å^3
• 极化表面积: 74.56 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: 0
• Log P: 1.44
• LOG S: -3.13
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4