5-hydroxy-1,3-dimethyl-6-(2-methylpropyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 115425
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: n1(c(=O)n(c2c(c1=O)c(c(cn2)CC(C)C)O)C)C
• Canonical SMILES: CC(Cc1cnc2c(c1O)c(=O)n(c(=O)n2C)C)C
• InChI: InChI=1S/C13H17N3O3/c1-7(2)5-8-6-14-11-9(10(8)17)12(18)16(4)13(19)15(11)3/h6-7H,5H2,1-4H3,(H,14,17)
• InChIKey: NWVIVVYVVXWSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-1,3-dimethyl-6-(2-methylpropyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 5-hydroxy-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 5-hydroxy-6-isobutyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD11986522
• PubChem SID: 162101312
• PubChem CID: 33677240

理论计算性质

• Acid pKa: 8.814022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2472713
• LogD (pH = 7.4): 2.231416
• Log P: 2.2474873
• 摩尔折射率: 70.718 cm^3
• 极化性: 26.216555 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.69

产品相关信息

• 纯度: 95+%