5-methanesulfonyl-4-(piperidin-3-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 771350
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCc1c[nH]nc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCCc1c[nH]nc1
• InChI: InChI=1S/C15H22N6O2S/c1-24(22,23)13-10-18-15(17-6-4-11-7-19-20-8-11)21-14(13)12-3-2-5-16-9-12/h7-8,10,12,16H,2-6,9H2,1H3,(H,19,20)(H,17,18,21)
• InChIKey: DQEIKMOZWXHOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine
• 别名: 5-(methylsulfonyl)-4-piperidin-3-yl-N-[2-(1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.352568
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.385194
• LogD (pH = 7.4): -2.1311777
• Log P: -0.25021803
• 摩尔折射率: 94.7898 cm^3
• 极化性: 35.648106 Å^3
• 极化表面积: 112.66 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: 6
• 质子供体: 3
• Log P: -0.88
• LOG S: -1.31
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 6