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

• ChemBase编号: 631539
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(onc1CCNc1nc(ncc1CC)N)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1NCCc1noc(n1)c1ccccc1)N
• InChI: InChI=1S/C16H18N6O/c1-2-11-10-19-16(17)21-14(11)18-9-8-13-20-15(23-22-13)12-6-4-3-5-7-12/h3-7,10H,2,8-9H2,1H3,(H3,17,18,19,21)
• InChIKey: FHPYJFZAJKMZPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.585575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9920884
• LogD (pH = 7.4): 3.0196307
• Log P: 3.2077355
• 摩尔折射率: 102.0586 cm^3
• 极化性: 33.009228 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.39
• LOG S: -3.38
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6