5-methanesulfonyl-N-(3-phenylpropyl)-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 553013
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCCc1ccccc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCCCc1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-26(24,25)17-14-22-19(23-18(17)16-10-6-11-20-13-16)21-12-5-9-15-7-3-2-4-8-15/h2-4,7-8,14,16,20H,5-6,9-13H2,1H3,(H,21,22,23)
• InChIKey: OQRLRZYJTVZEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-(3-phenylpropyl)-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-N-(3-phenylpropyl)-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: 5-(methylsulfonyl)-N-(3-phenylpropyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.535829
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2446557
• LogD (pH = 7.4): 0.009162081
• Log P: 1.8901666
• 摩尔折射率: 105.7034 cm^3
• 极化性: 40.633896 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.16
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7