4-(4-cyclopentylpyrimidin-2-yl)-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 440646
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(c2nc(C3CCCC3)ccn2)C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H24N4O/c1-3-19-10-11-20(12(2)15(19)21)16-17-9-8-14(18-16)13-6-4-5-7-13/h8-9,12-13H,3-7,10-11H2,1-2H3
• InChIKey: DHYDXTVHZFITOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentylpyrimidin-2-yl)-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: 4-(4-cyclopentylpyrimidin-2-yl)-1-ethyl-3-methylpiperazin-2-one
• 别名: 4-(4-cyclopentylpyrimidin-2-yl)-1-ethyl-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.636412
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5025988
• LogD (pH = 7.4): 2.509224
• Log P: 2.509309
• 摩尔折射率: 83.2633 cm^3
• 极化性: 31.451815 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.85
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3