5-ethyl-N4-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 752590
• 分子式: C11H16N6O2
• 平均质量: 264.28374
• 单一同位素质量: 264.13347378
• SMILES: n1c(c(cnc1N)CC)NCCOc1nonc1C
• Canonical SMILES: CCc1cnc(nc1NCCOc1nonc1C)N
• InChI: InChI=1S/C11H16N6O2/c1-3-8-6-14-11(12)15-9(8)13-4-5-18-10-7(2)16-19-17-10/h6H,3-5H2,1-2H3,(H3,12,13,14,15)
• InChIKey: YFSYWHQRSGFKPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.583107
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.3760646
• LogD (pH = 7.4): 0.6994572
• Log P: 0.88354385
• 摩尔折射率: 73.346 cm^3
• 极化性: 25.36632 Å^3
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.38
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 6