(2S)-3-hydroxy-2-(methylamino)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide

• ChemBase编号: 645410
• 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](NC)CO)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: OC[C@@H](C(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1)NC
• InChI: InChI=1S/C20H23N5O2/c1-13-6-8-14(9-7-13)18-19(15-5-3-4-10-22-15)25-17(24-18)11-23-20(27)16(12-26)21-2/h3-10,16,21,26H,11-12H2,1-2H3,(H,23,27)(H,24,25)/t16-/m0/s1
• InChIKey: LTXFDBZOWCJIPN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-(methylamino)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• IUPAC传统名: (2S)-3-hydroxy-2-(methylamino)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• 别名: N~2~-methyl-N~1~-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-L-serinamide

理论计算性质

JChem

• Acid pKa: 11.082807
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.5240719
• LogD (pH = 7.4): 0.21724369
• Log P: 1.1847636
• 摩尔折射率: 102.7191 cm^3
• 极化性: 42.497787 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.15
• LOG S: -3.7
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 7