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

• ChemBase编号: 399260
• 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)NCCn1nccc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCCn1cccn1
• InChI: InChI=1S/C15H22N6O2S/c1-24(22,23)13-11-18-15(17-7-9-21-8-3-6-19-21)20-14(13)12-4-2-5-16-10-12/h3,6,8,11-12,16H,2,4-5,7,9-10H2,1H3,(H,17,18,20)
• InChIKey: MAAAMAOCYAIVRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.881907
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4728549
• LogD (pH = 7.4): -2.218722
• Log P: -0.33795542
• 摩尔折射率: 104.7272 cm^3
• 极化性: 35.646084 Å^3
• 极化表面积: 101.8 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: 2
• Log P: -0.91
• LOG S: -1.28
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6