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

• ChemBase编号: 672704
• 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(CN)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: NCC(C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1)C
• InChI: InChI=1S/C19H20FN5O/c1-12(10-21)19(26)23-11-16-24-17(13-5-4-6-14(20)9-13)18(25-16)15-7-2-3-8-22-15/h2-9,12H,10-11,21H2,1H3,(H,23,26)(H,24,25)
• InChIKey: VYVLIAHJYRPFRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.920025
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3250152
• LogD (pH = 7.4): -0.08804131
• Log P: 1.5396999
• 摩尔折射率: 96.356 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.89
• LOG S: -3.39
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6