N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,5,6-tetramethylpyrimidin-4-amine

• ChemBase编号: 643154
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(CN(c2c(c(nc(n2)C)C)C)C)c(onc1C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N(Cc1c(C)onc1C)C)C
• InChI: InChI=1S/C14H20N4O/c1-8-9(2)15-12(5)16-14(8)18(6)7-13-10(3)17-19-11(13)4/h7H2,1-6H3
• InChIKey: CGZHVRQZNONELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,5,6-tetramethylpyrimidin-4-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,5,6-tetramethylpyrimidin-4-amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N,2,5,6-tetramethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3549291
• LogD (pH = 7.4): 2.5388944
• Log P: 2.6303377
• 摩尔折射率: 77.5173 cm^3
• 极化性: 27.758877 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.22
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3