5-methanesulfonyl-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 478006
• 分子式: C11H14N4O3S
• 平均质量: 282.31886
• 单一同位素质量: 282.07866133
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1noc(c1)C)C
• Canonical SMILES: Cc1onc(c1)CNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C11H14N4O3S/c1-7-4-9(15-18-7)5-13-11-10(19(3,16)17)6-12-8(2)14-11/h4,6H,5H2,1-3H3,(H,12,13,14)
• InChIKey: JNNOCHGOIHSOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-4-amine
• 别名: 2-methyl-N-[(5-methylisoxazol-3-yl)methyl]-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.964606
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09874666
• LogD (pH = 7.4): 0.09901955
• Log P: 0.09902315
• 摩尔折射率: 72.5397 cm^3
• 极化性: 26.731146 Å^3
• 极化表面积: 97.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.83
• 极化表面积: 97.98 Å^2