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

• ChemBase编号: 324325
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: n1c(noc1CCNc1nc(ncc1CC)N)C(C)C
• Canonical SMILES: CCc1cnc(nc1NCCc1onc(n1)C(C)C)N
• InChI: InChI=1S/C13H20N6O/c1-4-9-7-16-13(14)18-12(9)15-6-5-10-17-11(8(2)3)19-20-10/h7-8H,4-6H2,1-3H3,(H3,14,15,16,18)
• InChIKey: IISGAZFZPGEWOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 80.5991 cm^3
• 极化性: 28.216824 Å^3
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.58555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3344363
• LogD (pH = 7.4): 2.361981
• Log P: 2.5500274

Provided by Chembridge

• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.87