1-[benzyl(methyl)amino]-3-[5-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 522550
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: n1c(nc(cc1C)C)CNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCc1nc(C)cc(n1)C
• InChI: InChI=1S/C26H34N4O3/c1-19-12-20(2)29-26(28-19)15-27-14-22-10-11-24(32-4)25(13-22)33-18-23(31)17-30(3)16-21-8-6-5-7-9-21/h5-13,23,27,31H,14-18H2,1-4H3
• InChIKey: JDEFRPDQBKXVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[5-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-[5-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-[5-({[(4,6-dimethyl-2-pyrimidinyl)methyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078851
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2348431
• LogD (pH = 7.4): 1.6223795
• Log P: 2.8677328
• 摩尔折射率: 130.7972 cm^3
• 极化性: 51.01022 Å^3
• 极化表面积: 79.74 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: 2
• Log P: 2.0
• LOG S: -3.79
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 11