N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 721607
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C15H18N6O/c1-4-12-20-11(21-22-12)5-6-16-14-13-9(2)7-10(3)19-15(13)18-8-17-14/h7-8H,4-6H2,1-3H3,(H,16,17,18,19)
• InChIKey: VLAXULBQFMZBTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.673845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4380867
• LogD (pH = 7.4): 2.4489965
• Log P: 2.4491374
• 摩尔折射率: 86.8628 cm^3
• 极化性: 31.076937 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.38
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5