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

• ChemBase编号: 745725
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)[C@H]([C@H](O)C)N)cccn1
• Canonical SMILES: C[C@H]([C@@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1)N)O
• InChI: InChI=1S/C19H26N6O2/c1-14(26)17(20)19(27)23-13-15-5-4-8-22-18(15)25-11-9-24(10-12-25)16-6-2-3-7-21-16/h2-8,14,17,26H,9-13,20H2,1H3,(H,23,27)/t14-,17+/m1/s1
• InChIKey: UBFGYEMAMQEGJI-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.5320142
• 摩尔折射率: 105.0817 cm^3
• 极化性: 39.61083 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.466147
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.343013
• LogD (pH = 7.4): -0.16746472

Provided by Chembridge

• Log P: -0.63
• LOG S: -2.67
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3