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

• ChemBase编号: 221392
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: c12c(c(=O)[nH]c(=O)n1C)C(NC(=O)N2)c1cc(c(cc1)OCCC(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCCC(C)C)C1NC(=O)Nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C19H24N4O5/c1-10(2)7-8-28-12-6-5-11(9-13(12)27-4)15-14-16(21-18(25)20-15)23(3)19(26)22-17(14)24/h5-6,9-10,15H,7-8H2,1-4H3,(H2,20,21,25)(H,22,24,26)
• InChIKey: UGZHWYPQLJPSMY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277302
• PubChem CID: 42648795

理论计算性质

• Acid pKa: 9.062231
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2892174
• LogD (pH = 7.4): 1.2800922
• Log P: 1.289335
• 摩尔折射率: 110.3211 cm^3
• 极化性: 38.76814 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 6
• 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