5-methanesulfonyl-N-(1-methanesulfonylpiperidin-4-yl)-2-methylpyrimidin-4-amine

• ChemBase编号: 424643
• 分子式: C12H20N4O4S2
• 平均质量: 348.4416
• 单一同位素质量: 348.09259714
• SMILES: S(=O)(=O)(N1CCC(Nc2c(S(=O)(=O)C)cnc(n2)C)CC1)C
• Canonical SMILES: Cc1ncc(c(n1)NC1CCN(CC1)S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C12H20N4O4S2/c1-9-13-8-11(21(2,17)18)12(14-9)15-10-4-6-16(7-5-10)22(3,19)20/h8,10H,4-7H2,1-3H3,(H,13,14,15)
• InChIKey: RAKJCPCOMJYKCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-(1-methanesulfonylpiperidin-4-yl)-2-methylpyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-N-(1-methanesulfonylpiperidin-4-yl)-2-methylpyrimidin-4-amine
• 别名: 2-methyl-5-(methylsulfonyl)-N-[1-(methylsulfonyl)piperidin-4-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.231628
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4299568
• LogD (pH = 7.4): -1.4296688
• Log P: -1.4296652
• 摩尔折射率: 85.1809 cm^3
• 极化性: 33.21512 Å^3
• 极化表面积: 109.33 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.21
• 极化表面积: 109.33 Å^2
• 可自由旋转的化学键: 3