N-[2-(2,5-dimethylphenyl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 505379
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1c(ncnc1NCCc1c(ccc(c1)C)C)C1CCNCC1
• Canonical SMILES: Cc1ccc(cc1CCNc1ncnc(c1)C1CCNCC1)C
• InChI: InChI=1S/C19H26N4/c1-14-3-4-15(2)17(11-14)7-10-21-19-12-18(22-13-23-19)16-5-8-20-9-6-16/h3-4,11-13,16,20H,5-10H2,1-2H3,(H,21,22,23)
• InChIKey: RODZFWFBRLVTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenyl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(2,5-dimethylphenyl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[2-(2,5-dimethylphenyl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16206202
• LogD (pH = 7.4): 0.92078394
• Log P: 3.3918962
• 摩尔折射率: 97.7027 cm^3
• 极化性: 36.34661 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -3.64
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 5