5-ethoxy-6-ethyl-1-methyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 115402
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: c12n(c(=O)[nH]c(=O)c1c(c(cn2)CC)OCC)C
• Canonical SMILES: CCOc1c(CC)cnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C12H15N3O3/c1-4-7-6-13-10-8(9(7)18-5-2)11(16)14-12(17)15(10)3/h6H,4-5H2,1-3H3,(H,14,16,17)
• InChIKey: WYLCVXHWMBVNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-6-ethyl-1-methyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 5-ethoxy-6-ethyl-1-methyl-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 5-ethoxy-6-ethyl-1-methylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD11986506
• PubChem SID: 162101397
• PubChem CID: 33677147

理论计算性质

• Acid pKa: 8.941216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1428578
• LogD (pH = 7.4): 1.1327268
• Log P: 1.1449255
• 摩尔折射率: 65.9026 cm^3
• 极化性: 24.45741 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.463

产品相关信息

• 纯度: 95+%