5-methanesulfonyl-N-[(2-methylphenyl)methyl]-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 711565
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1c(C)cccc1)C1CNCCC1
• Canonical SMILES: Cc1ccccc1CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O2S/c1-13-6-3-4-7-14(13)11-20-18-21-12-16(25(2,23)24)17(22-18)15-8-5-9-19-10-15/h3-4,6-7,12,15,19H,5,8-11H2,1-2H3,(H,20,21,22)
• InChIKey: PJDMLEQBHDZFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-[(2-methylphenyl)methyl]-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-N-[(2-methylphenyl)methyl]-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-(2-methylbenzyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.587747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4643131
• LogD (pH = 7.4): -0.20999506
• Log P: 1.6703582
• 摩尔折射率: 101.3886 cm^3
• 极化性: 38.79057 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.73
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5