5-ethyl-N4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 712054
• 分子式: C13H20N6O2
• 平均质量: 292.3369
• 单一同位素质量: 292.16477391
• SMILES: n1c(c(c(nc1N)C)CC)NCc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CNc1nc(N)nc(c1CC)C
• InChI: InChI=1S/C13H20N6O2/c1-4-9-8(2)16-13(14)18-12(9)15-7-11-17-10(19-21-11)5-6-20-3/h4-7H2,1-3H3,(H3,14,15,16,18)
• InChIKey: OHTTVDGTCCLYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.006525
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.42335716
• LogD (pH = 7.4): 0.80613315
• Log P: 1.3355539
• 摩尔折射率: 82.4426 cm^3
• 极化性: 28.948925 Å^3
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -1.76
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 7