1-(4-bromophenyl)-6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 199929
• 分子式: C18H14BrN3O5
• 平均质量: 432.22486
• 单一同位素质量: 431.01168256
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccc(cc1)Br)O)C1c2c(c(ncc2CO1)C)O
• Canonical SMILES: Brc1ccc(cc1)n1c(=O)[nH]c(=O)c(c1O)C1OCc2c1c(O)c(nc2)C
• InChI: InChI=1S/C18H14BrN3O5/c1-8-14(23)12-9(6-20-8)7-27-15(12)13-16(24)21-18(26)22(17(13)25)11-4-2-10(19)3-5-11/h2-6,15,23,25H,7H2,1H3,(H,21,24,26)
• InChIKey: DHBOZPJBAVWPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-bromophenyl)-6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(4-bromophenyl)-6-hydroxy-5-{7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-yl}-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164255839
• PubChem CID: 3469718

理论计算性质

• Acid pKa: 6.8113356
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4872266
• LogD (pH = 7.4): 1.0686353
• Log P: 1.6259242
• 摩尔折射率: 107.6808 cm^3
• 极化性: 37.440754 Å^3
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 2
• 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