3-[2-(3,4-dimethoxyphenyl)ethyl]-1H,2H,3H,4H-pyrido[3,2-d]pyrimidine-2,4-dione

• ChemBase编号: 115144
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: n1(c(=O)[nH]c2c(c1=O)nccc2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCn1c(=O)[nH]c2c(c1=O)nccc2
• InChI: InChI=1S/C17H17N3O4/c1-23-13-6-5-11(10-14(13)24-2)7-9-20-16(21)15-12(19-17(20)22)4-3-8-18-15/h3-6,8,10H,7,9H2,1-2H3,(H,19,22)
• InChIKey: IUCNTTOLPFOUAJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11986390
• PubChem SID: 162099870
• PubChem CID: 33676574

理论计算性质

• Acid pKa: 10.759198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4865885
• LogD (pH = 7.4): 2.4864128
• Log P: 2.4865932
• 摩尔折射率: 88.4379 cm^3
• 极化性: 32.93844 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.3638

产品相关信息

• 纯度: 95+%