3-(4-bromophenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 200995
• 分子式: C21H17BrN4O3
• 平均质量: 453.28868
• 单一同位素质量: 452.04840242
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)Br)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Brc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C21H17BrN4O3/c22-11-5-7-12(8-6-11)26-20(28)16(19(27)25-21(26)29)18-17-14(9-10-23-18)13-3-1-2-4-15(13)24-17/h1-8,18,23-24,27H,9-10H2,(H,25,29)
• InChIKey: HHUBOOFATUNFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-bromophenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-(4-bromophenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164256905
• PubChem CID: 3345155

理论计算性质

• Acid pKa: 5.581705
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.3433244
• LogD (pH = 7.4): 1.524832
• Log P: 1.5987577
• 摩尔折射率: 120.6652 cm^3
• 极化性: 43.510162 Å^3
• 极化表面积: 97.46 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

• 简要说明: 100%DMSO
• 分类: Derivatives & analogs of Natural Compounds