1-ethyl-6-oxo-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 360542
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1c(scc1CNC(=O)C1CN(C(=O)CC1)CC)c1ncccn1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H19N5O2S/c1-2-21-9-11(4-5-13(21)22)15(23)19-8-12-10-24-16(20-12)14-17-6-3-7-18-14/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,19,23)
• InChIKey: HBHXHHOCQZHGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-oxo-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-oxo-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-ethyl-6-oxo-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.666957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58417046
• LogD (pH = 7.4): 0.5841704
• Log P: 0.5841706
• 摩尔折射率: 110.6486 cm^3
• 极化性: 34.279896 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.79
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5