4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1-ethylpyrrolidin-2-one

• ChemBase编号: 357556
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C1(C(=O)N2CCN(c3nc(cnc3C)C)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H25N5O2/c1-4-20-11-14(9-15(20)23)17(24)22-7-5-21(6-8-22)16-13(3)18-10-12(2)19-16/h10,14H,4-9,11H2,1-3H3
• InChIKey: RQSOSJQUKDTOQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1-ethylpyrrolidin-2-one
• 别名: 4-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]carbonyl}-1-ethyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82053566
• LogD (pH = 7.4): -0.8199781
• Log P: -0.81997097
• 摩尔折射率: 91.336 cm^3
• 极化性: 34.459034 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.02
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3