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: 208918
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1(c([nH]c(=O)[nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: O=c1[nH]c(O)c(c(=O)[nH]1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C15H14N4O3/c20-13-10(14(21)19-15(22)18-13)12-11-8(5-6-16-12)7-3-1-2-4-9(7)17-11/h1-4,12,16-17H,5-6H2,(H3,18,19,20,21,22)
• InChIKey: GKIOPCKJTROXBJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264828
• PubChem CID: 4834894

理论计算性质

• Acid pKa: 6.250325
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): -1.1566058
• LogD (pH = 7.4): -0.485563
• Log P: -0.45993656
• 摩尔折射率: 88.3681 cm^3
• 极化性: 31.208317 Å^3
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 1
• 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