2-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide

• ChemBase编号: 541760
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(N2CCN(CC(=O)Nc3cnccc3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)CC(=O)Nc1cccnc1
• InChI: InChI=1S/C17H22N6O/c1-2-14-10-16(20-13-19-14)23-8-6-22(7-9-23)12-17(24)21-15-4-3-5-18-11-15/h3-5,10-11,13H,2,6-9,12H2,1H3,(H,21,24)
• InChIKey: XBGSASPBIBRKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• 别名: 2-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-N-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.199196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35160378
• LogD (pH = 7.4): 1.109196
• Log P: 1.1258752
• 摩尔折射率: 94.9379 cm^3
• 极化性: 35.02436 Å^3
• 极化表面积: 74.25 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: 1.67
• LOG S: -3.01
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5