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

• ChemBase编号: 517999
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)[C@@H](N)CO)cccn1
• Canonical SMILES: OC[C@@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1)N
• InChI: InChI=1S/C18H24N6O2/c19-15(13-25)18(26)22-12-14-4-3-7-21-17(14)24-10-8-23(9-11-24)16-5-1-2-6-20-16/h1-7,15,25H,8-13,19H2,(H,22,26)/t15-/m0/s1
• InChIKey: DUISUHMKMUZSDM-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.545119
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.700457
• LogD (pH = 7.4): -0.52939385
• Log P: 0.11543914
• 摩尔折射率: 100.6629 cm^3
• 极化性: 37.772987 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.28
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6