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

• ChemBase编号: 624125
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(onc1CCOC)C(Nc1c2c(nc(cc2C)C)ncn1)C
• Canonical SMILES: COCCc1noc(n1)C(Nc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C16H20N6O2/c1-9-7-10(2)19-14-13(9)15(18-8-17-14)20-11(3)16-21-12(22-24-16)5-6-23-4/h7-8,11H,5-6H2,1-4H3,(H,17,18,19,20)
• InChIKey: UPRLFNBUUWVFNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.703035
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0856583
• LogD (pH = 7.4): 2.0949733
• Log P: 2.0950935
• 摩尔折射率: 93.1832 cm^3
• 极化性: 33.70471 Å^3
• 极化表面积: 98.85 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: 7
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.18
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 6