[(2,5-dimethylphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 504303
• 分子式: C21H23N3
• 平均质量: 317.42742
• 单一同位素质量: 317.18919775
• SMILES: c1(ncc(cn1)CNCc1c(ccc(c1)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1ccc(c(c1)CNCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H23N3/c1-15-5-4-6-19(9-15)21-23-12-18(13-24-21)11-22-14-20-10-16(2)7-8-17(20)3/h4-10,12-13,22H,11,14H2,1-3H3
• InChIKey: JEOYEEXEHHZUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-dimethylphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [(2,5-dimethylphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: (2,5-dimethylbenzyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3088653
• LogD (pH = 7.4): 4.026166
• Log P: 5.147349
• 摩尔折射率: 111.1176 cm^3
• 极化性: 39.00327 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.72
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5