2-methyl-3-{2-[4-(pyrimidin-2-yloxy)phenyl]-1H-imidazol-1-yl}benzamide

• ChemBase编号: 498123
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: n1(c(ncc1)c1ccc(Oc2ncccn2)cc1)c1c(c(C(=O)N)ccc1)C
• Canonical SMILES: NC(=O)c1cccc(c1C)n1ccnc1c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C21H17N5O2/c1-14-17(19(22)27)4-2-5-18(14)26-13-12-23-20(26)15-6-8-16(9-7-15)28-21-24-10-3-11-25-21/h2-13H,1H3,(H2,22,27)
• InChIKey: BAONFMJDWJNADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{2-[4-(pyrimidin-2-yloxy)phenyl]-1H-imidazol-1-yl}benzamide
• IUPAC传统名: 2-methyl-3-{2-[4-(pyrimidin-2-yloxy)phenyl]imidazol-1-yl}benzamide
• 别名: 2-methyl-3-{2-[4-(pyrimidin-2-yloxy)phenyl]-1H-imidazol-1-yl}benzamide

理论计算性质

JChem

• Acid pKa: 15.128196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9368298
• LogD (pH = 7.4): 3.3693502
• Log P: 3.380805
• 摩尔折射率: 126.0787 cm^3
• 极化性: 40.820515 Å^3
• 极化表面积: 95.92 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.79
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 5