N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 373103
• 分子式: C20H15FN6O
• 平均质量: 374.3711032
• 单一同位素质量: 374.12913735
• SMILES: c1(c(nc([nH]1)CNC(=O)c1ncncc1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1ccncn1
• InChI: InChI=1S/C20H15FN6O/c21-14-5-3-4-13(10-14)18-19(15-6-1-2-8-23-15)27-17(26-18)11-24-20(28)16-7-9-22-12-25-16/h1-10,12H,11H2,(H,24,28)(H,26,27)
• InChIKey: JQQBLNVIGGHCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-4-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-4-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.915045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0731022
• LogD (pH = 7.4): 2.0997849
• Log P: 2.1002536
• 摩尔折射率: 100.6852 cm^3
• 极化性: 40.27586 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 2.61
• LOG S: -4.16
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5