N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 819644
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(N2CCN(CC(=O)NCCCn3c(ncc3)CC)CC2)ncccn1
• Canonical SMILES: CCc1nccn1CCCNC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H27N7O/c1-2-16-19-8-10-24(16)9-4-7-20-17(26)15-23-11-13-25(14-12-23)18-21-5-3-6-22-18/h3,5-6,8,10H,2,4,7,9,11-15H2,1H3,(H,20,26)
• InChIKey: CVJSAHIRXKINKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.167742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1494427
• LogD (pH = 7.4): 0.15824535
• Log P: 0.3688889
• 摩尔折射率: 101.824 cm^3
• 极化性: 38.28412 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.99
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8