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

• ChemBase编号: 618140
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1c(noc1CCNc1c2c(nc(cc2C)C)ncn1)C(C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C16H20N6O/c1-9(2)14-21-12(23-22-14)5-6-17-15-13-10(3)7-11(4)20-16(13)19-8-18-15/h7-9H,5-6H2,1-4H3,(H,17,18,19,20)
• InChIKey: ADMRHPPPXCOFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(3-isopropyl-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: 18.642334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9747512
• LogD (pH = 7.4): 2.985658
• Log P: 2.9857988
• 摩尔折射率: 91.4373 cm^3
• 极化性: 32.913292 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: 1.51
• LOG S: -2.77
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5