5-methanesulfonyl-2-methyl-4-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}pyrimidine

• ChemBase编号: 777638
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(C1)OCc1c(C)cccc1
• Canonical SMILES: Cc1ncc(c(n1)N1CC(C1)OCc1ccccc1C)S(=O)(=O)C
• InChI: InChI=1S/C17H21N3O3S/c1-12-6-4-5-7-14(12)11-23-15-9-20(10-15)17-16(24(3,21)22)8-18-13(2)19-17/h4-8,15H,9-11H2,1-3H3
• InChIKey: VOCKMGPTAPENFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-4-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-4-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}pyrimidine
• 别名: 2-methyl-4-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}-5-(methylsulfonyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.544287
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2336824
• LogD (pH = 7.4): 2.233895
• Log P: 2.233898
• 摩尔折射率: 94.4909 cm^3
• 极化性: 36.130974 Å^3
• 极化表面积: 72.39 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: 0
• Log P: 0.93
• LOG S: -4.15
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5