1-(4-ethylpiperazin-1-yl)-3-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 449708
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: N1(CC(COc2cc(CN(Cc3nccnc3)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(Cc1cnccn1)C)O
• InChI: InChI=1S/C22H33N5O2/c1-3-26-9-11-27(12-10-26)17-21(28)18-29-22-6-4-5-19(13-22)15-25(2)16-20-14-23-7-8-24-20/h4-8,13-14,21,28H,3,9-12,15-18H2,1-2H3
• InChIKey: BQAQIDMFTMXTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-(3-{[methyl(2-pyrazinylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078924
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.098995
• LogD (pH = 7.4): -0.31246805
• Log P: 0.7198086
• 摩尔折射率: 115.6208 cm^3
• 极化性: 45.37147 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: -0.17
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 9