5-methanesulfonyl-2-(4-methylpiperazin-1-yl)-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 505526
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: c1(S(=O)(=O)C)c(nc(N2CCN(CC2)C)nc1)C1CNCCC1
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C15H25N5O2S/c1-19-6-8-20(9-7-19)15-17-11-13(23(2,21)22)14(18-15)12-4-3-5-16-10-12/h11-12,16H,3-10H2,1-2H3
• InChIKey: VDHCEGZAVJTBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-(4-methylpiperazin-1-yl)-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-(4-methylpiperazin-1-yl)-4-(piperidin-3-yl)pyrimidine
• 别名: 2-(4-methylpiperazin-1-yl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.604322
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6117163
• LogD (pH = 7.4): -1.9716159
• Log P: -0.085151024
• 摩尔折射率: 92.0197 cm^3
• 极化性: 35.62036 Å^3
• 极化表面积: 78.43 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: 0.07
• LOG S: -0.73
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3