{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[2-(4-phenylpyrimidin-2-yl)ethyl]amine

• ChemBase编号: 755841
• 分子式: C24H23N5
• 平均质量: 381.47292
• 单一同位素质量: 381.19534576
• SMILES: n1c(nccc1c1ccccc1)CCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C24H23N5/c1-18-6-5-9-21(14-18)24-27-16-19(17-28-24)15-25-12-11-23-26-13-10-22(29-23)20-7-3-2-4-8-20/h2-10,13-14,16-17,25H,11-12,15H2,1H3
• InChIKey: HMLXLSXIAWWOCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[2-(4-phenylpyrimidin-2-yl)ethyl]amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[2-(4-phenylpyrimidin-2-yl)ethyl]amine
• 别名: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-2-(4-phenylpyrimidin-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9905505
• LogD (pH = 7.4): 3.6694016
• Log P: 4.9274354
• 摩尔折射率: 126.6738 cm^3
• 极化性: 46.42397 Å^3
• 极化表面积: 63.59 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: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.87
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 7