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

• ChemBase编号: 631475
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c12c(nc(cc2C)C)ncnc1N(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(c1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C16H20N6O2/c1-10-7-11(2)19-15-14(10)16(18-9-17-15)22(3)8-13-20-12(21-24-13)5-6-23-4/h7,9H,5-6,8H2,1-4H3
• InChIKey: XZCBTLCLJGEZBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 92.9241 cm^3
• 极化性: 33.704666 Å^3
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2085845
• LogD (pH = 7.4): 2.21629
• Log P: 2.2163892

Provided by Chembridge

• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.12