2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-5-methylpyrazine

• ChemBase编号: 576406
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C15H24N4O/c1-5-13-10-18(6-7-19(13)11(2)3)15(20)14-9-16-12(4)8-17-14/h8-9,11,13H,5-7,10H2,1-4H3
• InChIKey: QAFWBGJJWMGLKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-5-methylpyrazine
• 别名: 2-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2966197
• LogD (pH = 7.4): 0.4167698
• Log P: 0.9127139
• 摩尔折射率: 78.9958 cm^3
• 极化性: 30.513395 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.2
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3