[(4-methoxyphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(prop-2-yn-1-yl)amine

• ChemBase编号: 314107
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c1(ncc(cn1)CN(Cc1ccc(cc1)OC)CC#C)c1cc(ccc1)C
• Canonical SMILES: C#CCN(Cc1ccc(cc1)OC)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C23H23N3O/c1-4-12-26(16-19-8-10-22(27-3)11-9-19)17-20-14-24-23(25-15-20)21-7-5-6-18(2)13-21/h1,5-11,13-15H,12,16-17H2,2-3H3
• InChIKey: RJUWFLGSMNTGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxyphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(prop-2-yn-1-yl)amine
• IUPAC传统名: [(4-methoxyphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})prop-2-yn-1-ylamine
• 别名: (4-methoxybenzyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}prop-2-yn-1-ylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3130634
• LogD (pH = 7.4): 4.5107875
• Log P: 4.601799
• 摩尔折射率: 120.3733 cm^3
• 极化性: 42.37786 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.56
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8