5-(2,4-dimethoxyphenyl)-1,4,6-trimethyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione

• ChemBase编号: 181544
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C12NC(=O)N(C(C2C(NC(=O)N1C)C)c1c(cc(cc1)OC)OC)C
• Canonical SMILES: COc1cc(OC)ccc1C1N(C)C(=O)NC2C1C(C)NC(=O)N2C
• InChI: InChI=1S/C17H24N4O4/c1-9-13-14(11-7-6-10(24-4)8-12(11)25-5)20(2)17(23)19-15(13)21(3)16(22)18-9/h6-9,13-15H,1-5H3,(H,18,22)(H,19,23)
• InChIKey: IVGBQRCBJJPBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dimethoxyphenyl)-1,4,6-trimethyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione
• IUPAC传统名: 5-(2,4-dimethoxyphenyl)-1,4,6-trimethyl-hexahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione

登记号

• PubChem SID: 164237454
• PubChem CID: 3462747

理论计算性质

• Acid pKa: 12.966891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47005862
• LogD (pH = 7.4): 0.47005758
• Log P: 0.47005865
• 摩尔折射率: 90.6814 cm^3
• 极化性: 35.233437 Å^3
• 极化表面积: 83.14 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