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

• ChemBase编号: 199177
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccccc1)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)c1ccccc1
• InChI: InChI=1S/C21H18N4O3/c26-19-16(20(27)25(21(28)24-19)12-6-2-1-3-7-12)18-17-14(10-11-22-18)13-8-4-5-9-15(13)23-17/h1-9,18,22-23,26H,10-11H2,(H,24,28)
• InChIKey: XBOXIXKLAJKNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-3-phenyl-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: 6-hydroxy-3-phenyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164255087
• PubChem CID: 4236945

理论计算性质

• Acid pKa: 5.940036
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.6740583
• LogD (pH = 7.4): 1.0910124
• Log P: 1.1471963
• 摩尔折射率: 113.0424 cm^3
• 极化性: 40.776623 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