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

• ChemBase编号: 545707
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(N2CCN(Cc3n(ccn3)CCOC)CC2)nc(cnc1C)C
• Canonical SMILES: COCCn1ccnc1CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H26N6O/c1-14-12-19-15(2)17(20-14)23-8-6-21(7-9-23)13-16-18-4-5-22(16)10-11-24-3/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: DXISYMSPPAPOEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 3-(4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.49634457
• LogD (pH = 7.4): 0.18137623
• Log P: 0.20613237
• 摩尔折射率: 94.554 cm^3
• 极化性: 35.759743 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.67
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6