1-ethyl-4-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 699079
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C1(C(=O)N2CCN(c3nc(c4ccccc4)ccn3)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-2-24-15-17(14-19(24)27)20(28)25-10-12-26(13-11-25)21-22-9-8-18(23-21)16-6-4-3-5-7-16/h3-9,17H,2,10-15H2,1H3
• InChIKey: XPGJGLAQYPDGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-ethyl-4-{[4-(4-phenyl-2-pyrimidinyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.539474
• LogD (pH = 7.4): 1.5464377
• Log P: 1.5465274
• 摩尔折射率: 107.5278 cm^3
• 极化性: 41.841175 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.7
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4