2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 852401
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: n1c(scc1CNC(=O)CC1N(C(C)C)CCNC1=O)c1ncccn1
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)NCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C17H22N6O2S/c1-11(2)23-7-6-20-16(25)13(23)8-14(24)21-9-12-10-26-17(22-12)15-18-4-3-5-19-15/h3-5,10-11,13H,6-9H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: CVIOAEIDSMWTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.814613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1612711
• LogD (pH = 7.4): 0.20817947
• Log P: 0.35566986
• 摩尔折射率: 118.5778 cm^3
• 极化性: 37.63985 Å^3
• 极化表面积: 100.11 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: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.48
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6