[(4-methoxyphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 830467
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: c1(ncc(CN(Cc2ccc(cc2)OC)Cc2ccncc2)cn1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)CN(Cc1ccncc1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C26H26N4O/c1-20-4-3-5-24(14-20)26-28-15-23(16-29-26)19-30(18-22-10-12-27-13-11-22)17-21-6-8-25(31-2)9-7-21/h3-16H,17-19H2,1-2H3
• InChIKey: PSJSGHZJKAWGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxyphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-methoxyphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (4-methoxybenzyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2966704
• LogD (pH = 7.4): 4.6928387
• Log P: 4.8516808
• 摩尔折射率: 135.2488 cm^3
• 极化性: 48.488396 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.28
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8