1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-[(2-methoxyethyl)(methyl)amino]propan-1-one

• ChemBase编号: 732906
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(N2CCN(C(=O)CCN(CCOC)C)CC2)nc(cnc1C)C
• Canonical SMILES: COCCN(CCC(=O)N1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C17H29N5O2/c1-14-13-18-15(2)17(19-14)22-9-7-21(8-10-22)16(23)5-6-20(3)11-12-24-4/h13H,5-12H2,1-4H3
• InChIKey: FSJZHVZHUMVNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-[(2-methoxyethyl)(methyl)amino]propan-1-one
• IUPAC传统名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-[(2-methoxyethyl)(methyl)amino]propan-1-one
• 别名: 3-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-N-(2-methoxyethyl)-N-methyl-3-oxo-1-propanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -0.94
• 极化表面积: 61.8 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.4518297
• LogD (pH = 7.4): -1.78909
• Log P: -0.34130767
• 摩尔折射率: 95.1625 cm^3
• 极化性: 36.174168 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7