4-[4-ethyl-6-(4-methanesulfonylphenyl)pyrimidin-2-yl]morpholine

• ChemBase编号: 374249
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(nc(cc(n1)CC)c1ccc(S(=O)(=O)C)cc1)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1ccc(cc1)S(=O)(=O)C)N1CCOCC1
• InChI: InChI=1S/C17H21N3O3S/c1-3-14-12-16(13-4-6-15(7-5-13)24(2,21)22)19-17(18-14)20-8-10-23-11-9-20/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: DFTYCTCNUBWESM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-6-(4-methanesulfonylphenyl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[4-ethyl-6-(4-methanesulfonylphenyl)pyrimidin-2-yl]morpholine
• 别名: 4-{4-ethyl-6-[4-(methylsulfonyl)phenyl]pyrimidin-2-yl}morpholine

理论计算性质

JChem

• Acid pKa: 19.685654
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3077922
• LogD (pH = 7.4): 2.3231556
• Log P: 2.3233552
• 摩尔折射率: 94.1576 cm^3
• 极化性: 37.539005 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.1
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 4