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

• ChemBase编号: 115404
• 分子式: C11H13N3O3
• 平均质量: 235.23922
• 单一同位素质量: 235.09569129
• SMILES: c12n(c(=O)[nH]c(=O)c1c(c(cn2)CC)OC)C
• Canonical SMILES: COc1c(CC)cnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C11H13N3O3/c1-4-6-5-12-9-7(8(6)17-3)10(15)13-11(16)14(9)2/h5H,4H2,1-3H3,(H,13,15,16)
• InChIKey: ZDXAUSAMZUWUHP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11986508
• PubChem SID: 162100072
• PubChem CID: 33677153

理论计算性质

• Acid pKa: 8.943234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78594685
• LogD (pH = 7.4): 0.77597296
• Log P: 0.7881175
• 摩尔折射率: 61.154 cm^3
• 极化性: 22.631817 Å^3
• 极化表面积: 71.53 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: 0.122

产品相关信息

• 纯度: 95%