(2S)-2-acetamido-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide

• ChemBase编号: 752801
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@@H](NC(=O)C)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1)C
• InChI: InChI=1S/C21H23N5O2/c1-13-7-9-16(10-8-13)19-20(17-6-4-5-11-22-17)26-18(25-19)12-23-21(28)14(2)24-15(3)27/h4-11,14H,12H2,1-3H3,(H,23,28)(H,24,27)(H,25,26)/t14-/m0/s1
• InChIKey: OZJRFJBZKYWKSA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• IUPAC传统名: (2S)-2-acetamido-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• 别名: N~2~-acetyl-N~1~-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-L-alaninamide

理论计算性质

JChem

• Acid pKa: 11.072464
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5902382
• LogD (pH = 7.4): 1.617499
• Log P: 1.6179397
• 摩尔折射率: 105.8446 cm^3
• 极化性: 43.391712 Å^3
• 极化表面积: 99.77 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: 2.71
• LOG S: -4.27
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6