4-({2-[2-(5-methylfuran-2-yl)phenyl]-1H-imidazol-1-yl}methyl)pyrimidine

• ChemBase编号: 478861
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(n(ccn1)Cc1ncncc1)c1c(c2oc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1c1nccn1Cc1ccncn1
• InChI: InChI=1S/C19H16N4O/c1-14-6-7-18(24-14)16-4-2-3-5-17(16)19-21-10-11-23(19)12-15-8-9-20-13-22-15/h2-11,13H,12H2,1H3
• InChIKey: JXVARNPUIDPSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(5-methylfuran-2-yl)phenyl]-1H-imidazol-1-yl}methyl)pyrimidine
• IUPAC传统名: 4-({2-[2-(5-methylfuran-2-yl)phenyl]imidazol-1-yl}methyl)pyrimidine
• 别名: 4-({2-[2-(5-methyl-2-furyl)phenyl]-1H-imidazol-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4054272
• LogD (pH = 7.4): 2.8789685
• Log P: 2.8926902
• 摩尔折射率: 102.4426 cm^3
• 极化性: 36.590508 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.17
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4