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

• ChemBase编号: 568063
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(c(nc([nH]1)CNC(=O)C(N)(C)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C(N)(C)C
• InChI: InChI=1S/C19H20FN5O/c1-19(2,21)18(26)23-11-15-24-16(12-6-5-7-13(20)10-12)17(25-15)14-8-3-4-9-22-14/h3-10H,11,21H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: FPHVMHFPTNUIFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.909582
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9495117
• LogD (pH = 7.4): 0.6013132
• Log P: 1.8611395
• 摩尔折射率: 96.2893 cm^3
• 极化性: 39.74247 Å^3
• 极化表面积: 96.69 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: 3
• Log P: 2.37
• LOG S: -3.8
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5