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

• ChemBase编号: 197043
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c12c(c(=O)n(c(=O)n1C)C)CN(CN2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CNc2c(C1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C16H20N4O3/c1-18-14-13(15(21)19(2)16(18)22)9-20(10-17-14)8-11-4-6-12(23-3)7-5-11/h4-7,17H,8-10H2,1-3H3
• InChIKey: XKXRIVGVOQELNQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252953
• PubChem CID: 757418

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27052146
• LogD (pH = 7.4): 0.83719313
• Log P: 0.8523459
• 摩尔折射率: 95.2482 cm^3
• 极化性: 32.82277 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 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