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

• ChemBase编号: 791429
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: c1(nc(ncc1C)N)N1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Nc1ncc(c(n1)N1CCCC(C1)CS(=O)(=O)C)C
• InChI: InChI=1S/C12H20N4O2S/c1-9-6-14-12(13)15-11(9)16-5-3-4-10(7-16)8-19(2,17)18/h6,10H,3-5,7-8H2,1-2H3,(H2,13,14,15)
• InChIKey: WGOTZDZVWUYTBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.624369
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9335829
• LogD (pH = 7.4): 0.13839978
• Log P: 0.30552992
• 摩尔折射率: 77.7842 cm^3
• 极化性: 28.961433 Å^3
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.65
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 3