N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 523817
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(nc(cc1C)C)CC(NC(=O)CN1CCN(c2ncccn2)CC1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H27N7O/c1-14-11-16(3)25(22-14)12-15(2)21-17(26)13-23-7-9-24(10-8-23)18-19-5-4-6-20-18/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,21,26)
• InChIKey: YZPXITAZKOUEMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.944881
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.03701009
• LogD (pH = 7.4): 0.54317135
• Log P: 0.5554891
• 摩尔折射率: 113.1029 cm^3
• 极化性: 38.198383 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 2.21
• LOG S: -3.69
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6