6-amino-5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 186295
• 分子式: C16H17N3O6
• 平均质量: 347.32268
• 单一同位素质量: 347.11173528
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)N)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2c1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C16H17N3O6/c1-18-13(17)10(14(20)19(2)16(18)22)11-7-5-6-8(23-3)12(24-4)9(7)15(21)25-11/h5-6,11H,17H2,1-4H3
• InChIKey: APMXHHRCTJKORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1,3-dimethylpyrimidine-2,4-dione

登记号

• PubChem SID: 164242205
• PubChem CID: 3404858

理论计算性质

• Acid pKa: 12.187364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0040573957
• LogD (pH = 7.4): -0.0034224668
• Log P: -0.003407191
• 摩尔折射率: 95.8037 cm^3
• 极化性: 32.84342 Å^3
• 极化表面积: 111.4 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

• 简要说明: Lacton form in DMSO & Tautomers
• 分类: Derivatives & analogs of Natural Compounds