4-[3-(2-methoxyethyl)piperidin-1-yl]-N,N,6-trimethylpyrimidin-2-amine

• ChemBase编号: 452433
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(nc(cc1N1CC(CCC1)CCOC)C)N(C)C
• Canonical SMILES: COCCC1CCCN(C1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C15H26N4O/c1-12-10-14(17-15(16-12)18(2)3)19-8-5-6-13(11-19)7-9-20-4/h10,13H,5-9,11H2,1-4H3
• InChIKey: UQHGAYRQUWOYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyethyl)piperidin-1-yl]-N,N,6-trimethylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(2-methoxyethyl)piperidin-1-yl]-N,N,6-trimethylpyrimidin-2-amine
• 别名: 4-[3-(2-methoxyethyl)piperidin-1-yl]-N,N,6-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77851814
• LogD (pH = 7.4): 2.0574627
• Log P: 2.5367925
• 摩尔折射率: 84.325 cm^3
• 极化性: 30.955385 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.83
• LOG S: -3.65
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5