1-methyl-5-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4,7-trione

• ChemBase编号: 221520
• 分子式: C16H18N4O6
• 平均质量: 362.33732
• 单一同位素质量: 362.12263432
• SMILES: c12c(c(=O)[nH]c(=O)n1C)C(NC(=O)N2)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1NC(=O)Nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C16H18N4O6/c1-20-13-10(14(21)19-16(20)23)11(17-15(22)18-13)7-5-8(24-2)12(26-4)9(6-7)25-3/h5-6,11H,1-4H3,(H2,17,18,22)(H,19,21,23)
• InChIKey: HFUXZLPBUQCYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4,7-trione
• IUPAC传统名: 1-methyl-5-(3,4,5-trimethoxyphenyl)-3H,5H,6H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4,7-trione

登记号

• PubChem SID: 164277430
• PubChem CID: 42648829

理论计算性质

• Acid pKa: 9.06221
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.47937196
• LogD (pH = 7.4): -0.48849753
• Log P: -0.47925436
• 摩尔折射率: 98.3621 cm^3
• 极化性: 34.020046 Å^3
• 极化表面积: 118.23 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