5-chloro-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 629765
• 分子式: C19H14ClFN6
• 平均质量: 380.8060632
• 单一同位素质量: 380.09525038
• SMILES: c1(c(nc([nH]1)CNc1ncc(cn1)Cl)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Clc1cnc(nc1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C19H14ClFN6/c20-13-9-23-19(24-10-13)25-11-16-26-17(12-4-3-5-14(21)8-12)18(27-16)15-6-1-2-7-22-15/h1-10H,11H2,(H,26,27)(H,23,24,25)
• InChIKey: OSWMLHNLHDVQGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.914672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3683665
• LogD (pH = 7.4): 3.3952246
• Log P: 3.395696
• 摩尔折射率: 102.0267 cm^3
• 极化性: 40.45992 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.38
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5