[3,3-dimethyl-1-(pyridin-3-yl)butyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 684219
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(ncc(cn1)CNC(c1cnccc1)CC(C)(C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C23H28N4/c1-17-7-5-8-19(11-17)22-26-14-18(15-27-22)13-25-21(12-23(2,3)4)20-9-6-10-24-16-20/h5-11,14-16,21,25H,12-13H2,1-4H3
• InChIKey: FEWVIFFCJWZKMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3,3-dimethyl-1-(pyridin-3-yl)butyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [3,3-dimethyl-1-(pyridin-3-yl)butyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: (3,3-dimethyl-1-pyridin-3-ylbutyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1378484
• LogD (pH = 7.4): 3.8746793
• Log P: 4.9070253
• 摩尔折射率: 121.4458 cm^3
• 极化性: 43.762516 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 3.48
• LOG S: -2.49
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 7