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

• ChemBase编号: 520222
• 分子式: C18H17FN6O2
• 平均质量: 368.3649832
• 单一同位素质量: 368.13970203
• SMILES: c1(c(nc([nH]1)CNC(=O)CNC(=O)N)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C(NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1)CNC(=O)N
• InChI: InChI=1S/C18H17FN6O2/c19-12-5-3-4-11(8-12)16-17(13-6-1-2-7-21-13)25-14(24-16)9-22-15(26)10-23-18(20)27/h1-8H,9-10H2,(H,22,26)(H,24,25)(H3,20,23,27)
• InChIKey: PRCBVQPRTFAMJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.905739
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.31774858
• LogD (pH = 7.4): 0.34443903
• Log P: 0.34491053
• 摩尔折射率: 95.2026 cm^3
• 极化性: 38.713966 Å^3
• 极化表面积: 125.79 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: 4
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 125.79 Å^2
• 可自由旋转的化学键: 6