(2S,3R)-2-amino-3-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}butanamide

• ChemBase编号: 587912
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@H]([C@H](O)C)N)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)[C@H]([C@H](O)C)N
• InChI: InChI=1S/C20H23N5O2/c1-12-6-8-14(9-7-12)18-19(15-5-3-4-10-22-15)25-16(24-18)11-23-20(27)17(21)13(2)26/h3-10,13,17,26H,11,21H2,1-2H3,(H,23,27)(H,24,25)/t13-,17+/m1/s1
• InChIKey: FEROQSJSIUBJLJ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-3-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}butanamide
• IUPAC传统名: (2S,3R)-2-amino-3-hydroxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}butanamide
• 别名: N~1~-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-L-threoninamide

理论计算性质

JChem

• Acid pKa: 11.0822935
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1871201
• LogD (pH = 7.4): 0.5338375
• Log P: 1.1687582
• 摩尔折射率: 102.3633 cm^3
• 极化性: 42.497787 Å^3
• 极化表面积: 116.92 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: 5
• 质子供体: 4
• Log P: 2.16
• LOG S: -3.71
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 6