2-[4-(4-cyclopentylpyrimidin-2-yl)piperazin-1-yl]-N-ethylacetamide

• ChemBase编号: 545253
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H27N5O/c1-2-18-16(23)13-21-9-11-22(12-10-21)17-19-8-7-15(20-17)14-5-3-4-6-14/h7-8,14H,2-6,9-13H2,1H3,(H,18,23)
• InChIKey: YVEOMFPCOMEAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclopentylpyrimidin-2-yl)piperazin-1-yl]-N-ethylacetamide
• IUPAC传统名: 2-[4-(4-cyclopentylpyrimidin-2-yl)piperazin-1-yl]-N-ethylacetamide
• 别名: 2-[4-(4-cyclopentylpyrimidin-2-yl)piperazin-1-yl]-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.019424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1621221
• LogD (pH = 7.4): 1.7207687
• Log P: 1.7355133
• 摩尔折射率: 91.8918 cm^3
• 极化性: 34.819714 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.22
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5