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

• ChemBase编号: 735098
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(ncc(cn1)C)NCC(N1CCCCC1)(C)C
• Canonical SMILES: CC(N1CCCCC1)(CNc1ncc(cn1)C)C
• InChI: InChI=1S/C14H24N4/c1-12-9-15-13(16-10-12)17-11-14(2,3)18-7-5-4-6-8-18/h9-10H,4-8,11H2,1-3H3,(H,15,16,17)
• InChIKey: JNKHTSFQTGFBRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.667524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9356165
• LogD (pH = 7.4): 0.64302367
• Log P: 2.2808833
• 摩尔折射率: 77.1214 cm^3
• 极化性: 28.81759 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.39
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4