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

• ChemBase编号: 342300
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: n1c(ncc(c1N(C)C)C)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C13H20N6O/c1-6-10-16-17-11(20-10)8-19(5)13-14-7-9(2)12(15-13)18(3)4/h7H,6,8H2,1-5H3
• InChIKey: CQMLVHAFZXJQIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6076037
• LogD (pH = 7.4): 1.5772727
• Log P: 1.6551679
• 摩尔折射率: 80.813 cm^3
• 极化性: 28.291077 Å^3
• 极化表面积: 71.18 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: 0
• Log P: 0.87
• LOG S: -1.96
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5