N-[1-(4-cyclopentylpyrimidin-2-yl)pyrrolidin-3-yl]-N-ethylacetamide

• ChemBase编号: 503851
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(N2CC(N(C(=O)C)CC)CC2)nc(C2CCCC2)ccn1
• Canonical SMILES: CCN(C1CCN(C1)c1nccc(n1)C1CCCC1)C(=O)C
• InChI: InChI=1S/C17H26N4O/c1-3-21(13(2)22)15-9-11-20(12-15)17-18-10-8-16(19-17)14-6-4-5-7-14/h8,10,14-15H,3-7,9,11-12H2,1-2H3
• InChIKey: YVJGZHDIKIANLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentylpyrimidin-2-yl)pyrrolidin-3-yl]-N-ethylacetamide
• IUPAC传统名: N-[1-(4-cyclopentylpyrimidin-2-yl)pyrrolidin-3-yl]-N-ethylacetamide
• 别名: N-[1-(4-cyclopentylpyrimidin-2-yl)pyrrolidin-3-yl]-N-ethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1785355
• LogD (pH = 7.4): 2.1873047
• Log P: 2.1874177
• 摩尔折射率: 87.8951 cm^3
• 极化性: 33.291584 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4