5-ethyl-N-[2-methyl-2-(piperidin-1-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 864806
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(ncc(cn1)CC)NCC(N1CCCCC1)(C)C
• Canonical SMILES: CCc1cnc(nc1)NCC(N1CCCCC1)(C)C
• InChI: InChI=1S/C15H26N4/c1-4-13-10-16-14(17-11-13)18-12-15(2,3)19-8-6-5-7-9-19/h10-11H,4-9,12H2,1-3H3,(H,16,17,18)
• InChIKey: FFEVXQWLCIRWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-methyl-2-(piperidin-1-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-[2-methyl-2-(piperidin-1-yl)propyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-(2-methyl-2-piperidin-1-ylpropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.617147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48859602
• LogD (pH = 7.4): 1.0924562
• Log P: 2.725452
• 摩尔折射率: 81.7224 cm^3
• 极化性: 30.660852 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 3.32
• LOG S: -2.94
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5