N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 488481
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(c2c(CNC(=O)CSc3ncccn3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CSc1ncccn1
• InChI: InChI=1S/C17H21N5O2S/c23-14-5-2-9-22(11-14)16-13(4-1-6-18-16)10-21-15(24)12-25-17-19-7-3-8-20-17/h1,3-4,6-8,14,23H,2,5,9-12H2,(H,21,24)
• InChIKey: CSYOFLPQXHOZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.454783
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.24498592
• LogD (pH = 7.4): 0.90186363
• Log P: 0.9248861
• 摩尔折射率: 99.0796 cm^3
• 极化性: 37.304913 Å^3
• 极化表面积: 91.24 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: 2
• Log P: 0.28
• LOG S: -3.73
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6