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

• ChemBase编号: 337203
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)[C@@H](N)CC)cccn1
• Canonical SMILES: CC[C@@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1)N
• InChI: InChI=1S/C19H26N6O/c1-2-16(20)19(26)23-14-15-6-5-9-22-18(15)25-12-10-24(11-13-25)17-7-3-4-8-21-17/h3-9,16H,2,10-14,20H2,1H3,(H,23,26)/t16-/m0/s1
• InChIKey: YFYXQYQXPVZBLX-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9627
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5497289
• LogD (pH = 7.4): 0.5393715
• Log P: 1.6848716
• 摩尔折射率: 103.6432 cm^3
• 极化性: 38.98101 Å^3
• 极化表面积: 87.38 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: 2
• Log P: 0.21
• LOG S: -3.27
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6