N4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine

• ChemBase编号: 597803
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: n1c(nc(c(c1NCc1nc(on1)CC)C)C)N(C)C
• Canonical SMILES: CCc1onc(n1)CNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C13H20N6O/c1-6-11-16-10(18-20-11)7-14-12-8(2)9(3)15-13(17-12)19(4)5/h6-7H2,1-5H3,(H,14,15,17)
• InChIKey: BATXCZDHPGDYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• 别名: N~4~-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N~2~,N~2~,5,6-tetramethyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.44991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92304367
• LogD (pH = 7.4): 2.2261794
• Log P: 2.5861912
• 摩尔折射率: 81.0439 cm^3
• 极化性: 28.216434 Å^3
• 极化表面积: 79.97 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: 1
• Log P: 1.95
• LOG S: -2.88
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5