3-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine

• ChemBase编号: 645262
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(N2CCN(Cc3nc(ncc3)CC)CC2)nc(cnc1C)C
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H24N6/c1-4-16-18-6-5-15(21-16)12-22-7-9-23(10-8-22)17-14(3)19-11-13(2)20-17/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: YSAMMHRKHFIDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine
• IUPAC传统名: 3-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-2,5-dimethylpyrazine
• 别名: 4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-2-ethylpyrimidine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.1665996
• LogD (pH = 7.4): 1.6665441
• Log P: 1.6786866
• 摩尔折射率: 91.7254 cm^3
• 极化性: 34.61825 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: 0.99
• LOG S: -1.32
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5