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

• ChemBase编号: 685229
• 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](NC)C)cccn1
• Canonical SMILES: CN[C@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C19H26N6O/c1-15(20-2)19(26)23-14-16-6-5-9-22-18(16)25-12-10-24(11-13-25)17-7-3-4-8-21-17/h3-9,15,20H,10-14H2,1-2H3,(H,23,26)/t15-/m0/s1
• InChIKey: DZESHYYHXHATBK-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.963796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9662547
• LogD (pH = 7.4): 0.021050509
• Log P: 1.5949295
• 摩尔折射率: 103.8938 cm^3
• 极化性: 38.98101 Å^3
• 极化表面积: 73.39 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: -0.28
• LOG S: -2.85
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6