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

• ChemBase编号: 559829
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c1(oc(nn1)C(C)C)C(Nc1nc(ncc1CC)N)C
• Canonical SMILES: CCc1cnc(nc1NC(c1nnc(o1)C(C)C)C)N
• InChI: InChI=1S/C13H20N6O/c1-5-9-6-15-13(14)17-10(9)16-8(4)12-19-18-11(20-12)7(2)3/h6-8H,5H2,1-4H3,(H3,14,15,16,17)
• InChIKey: TVJLDQLCOUFBPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.359732
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.40928963
• LogD (pH = 7.4): 1.4790286
• Log P: 1.6392516
• 摩尔折射率: 80.5194 cm^3
• 极化性: 28.290916 Å^3
• 极化表面积: 102.75 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: 2
• Log P: 2.13
• LOG S: -1.87
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 5