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

• ChemBase编号: 512638
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(nc(ncc1CC)C)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(c1nc(C)ncc1CC)C
• InChI: InChI=1S/C14H20N4O/c1-5-11-8-15-10(3)16-14(11)18(4)9-13-7-12(6-2)17-19-13/h7-8H,5-6,9H2,1-4H3
• InChIKey: KNSFOWUDNJOHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• 别名: 5-ethyl-N-[(3-ethylisoxazol-5-yl)methyl]-N,2-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5756493
• LogD (pH = 7.4): 3.1991932
• Log P: 3.2179215
• 摩尔折射率: 76.8815 cm^3
• 极化性: 27.911264 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.38
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5