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

• ChemBase编号: 419222
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: C1(C(=O)N2CCN(c3nc(cnc3C)C)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C19H30N6O2/c1-14-12-20-15(2)18(21-14)23-7-9-24(10-8-23)19(27)16-11-17(26)25(13-16)6-5-22(3)4/h12,16H,5-11,13H2,1-4H3
• InChIKey: AKVBQVZLEOIQPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.0133743
• LogD (pH = 7.4): -2.257503
• Log P: -1.1581345
• 摩尔折射率: 104.6065 cm^3
• 极化性: 39.65824 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -3.01
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5