1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 483431
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN(Cc1nccnc1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(Cc1cnccn1)C
• InChI: InChI=1S/C25H32N4O3/c1-28(17-22-14-26-11-12-27-22)16-21-9-10-24(31-3)25(13-21)32-19-23(30)18-29(2)15-20-7-5-4-6-8-20/h4-14,23,30H,15-19H2,1-3H3
• InChIKey: WIFSHSXAWKNMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(2-pyrazinylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078851
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.814806
• LogD (pH = 7.4): 0.86044526
• Log P: 2.0826828
• 摩尔折射率: 125.8979 cm^3
• 极化性: 49.31968 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.89
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 11