6-(4-methanesulfonylphenyl)-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 550119
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: c1(nc(cc(n1)c1ccc(S(=O)(=O)C)cc1)N)N1CCOCC1
• Canonical SMILES: Nc1nc(nc(c1)c1ccc(cc1)S(=O)(=O)C)N1CCOCC1
• InChI: InChI=1S/C15H18N4O3S/c1-23(20,21)12-4-2-11(3-5-12)13-10-14(16)18-15(17-13)19-6-8-22-9-7-19/h2-5,10H,6-9H2,1H3,(H2,16,17,18)
• InChIKey: HPFOXTQELKYZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methanesulfonylphenyl)-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-(4-methanesulfonylphenyl)-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-[4-(methylsulfonyl)phenyl]-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.685297
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.29636493
• LogD (pH = 7.4): 1.2105255
• Log P: 1.2569807
• 摩尔折射率: 89.9531 cm^3
• 极化性: 35.07987 Å^3
• 极化表面积: 98.41 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.34
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 3