5-methanesulfonyl-2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidin-4-amine

• ChemBase编号: 685971
• 分子式: C11H15N5O4S
• 平均质量: 313.3329
• 单一同位素质量: 313.08447499
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCOc1nonc1C)C
• Canonical SMILES: Cc1ncc(c(n1)NCCOc1nonc1C)S(=O)(=O)C
• InChI: InChI=1S/C11H15N5O4S/c1-7-11(16-20-15-7)19-5-4-12-10-9(21(3,17)18)6-13-8(2)14-10/h6H,4-5H2,1-3H3,(H,12,13,14)
• InChIKey: MZWKQHJXZDZFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidin-4-amine
• 别名: 2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.828062
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.23376447
• LogD (pH = 7.4): -0.23347205
• Log P: -0.23346831
• 摩尔折射率: 77.6854 cm^3
• 极化性: 28.488558 Å^3
• 极化表面积: 120.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.68
• 极化表面积: 120.1 Å^2
• 可自由旋转的化学键: 6