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

• ChemBase编号: 859793
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(c(nc([nH]1)CNC(=O)CNC(=O)N)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C(NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1)CNC(=O)N
• InChI: InChI=1S/C19H20N6O2/c1-12-5-7-13(8-6-12)17-18(14-4-2-3-9-21-14)25-15(24-17)10-22-16(26)11-23-19(20)27/h2-9H,10-11H2,1H3,(H,22,26)(H,24,25)(H3,20,23,27)
• InChIKey: KWVIYAIWEYQLPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.082087
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.68792826
• LogD (pH = 7.4): 0.71519095
• Log P: 0.71563
• 摩尔折射率: 100.0274 cm^3
• 极化性: 40.827656 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: 1.55
• LOG S: -3.18
• 极化表面积: 125.79 Å^2
• 可自由旋转的化学键: 6