5-butyl-4-[3-(methanesulfonylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 492972
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCCC(C1)CS(=O)(=O)C)N
• InChI: InChI=1S/C16H28N4O2S/c1-4-5-8-14-12(2)18-16(17)19-15(14)20-9-6-7-13(10-20)11-23(3,21)22/h13H,4-11H2,1-3H3,(H2,17,18,19)
• InChIKey: OYYAKDOCJVZVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-[3-(methanesulfonylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 5-butyl-4-[3-(methanesulfonylmethyl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 5-butyl-4-methyl-6-{3-[(methylsulfonyl)methyl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.72213
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.005011923
• LogD (pH = 7.4): 1.2767906
• Log P: 1.770606
• 摩尔折射率: 96.1787 cm^3
• 极化性: 36.221294 Å^3
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.79
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 6