6-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase编号: 201360
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c12c(c(=O)n(c(=O)n1C)C)CN(CN2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CNc2c(C1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C17H22N4O3/c1-19-15-14(16(22)20(2)17(19)23)10-21(11-18-15)9-8-12-4-6-13(24-3)7-5-12/h4-7,18H,8-11H2,1-3H3
• InChIKey: MAKVVDNGEANCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-5H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

登记号

• PubChem SID: 164257270
• PubChem CID: 648010

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03377291
• LogD (pH = 7.4): 1.0806456
• Log P: 1.1410071
• 摩尔折射率: 100.0032 cm^3
• 极化性: 34.585575 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds