1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 791408
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(N3CC(c4nc(no4)CC(C)C)CCC3)ncnc1nc(cc2C)C
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)c1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C20H26N6O/c1-12(2)8-16-24-20(27-25-16)15-6-5-7-26(10-15)19-17-13(3)9-14(4)23-18(17)21-11-22-19/h9,11-12,15H,5-8,10H2,1-4H3
• InChIKey: VCFIPWZGQACQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 4-[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3037586
• LogD (pH = 7.4): 4.311974
• Log P: 4.31208
• 摩尔折射率: 107.6911 cm^3
• 极化性: 39.542316 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.81
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4