3-(2,3-dimethylphenyl)-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: 208481
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1c(C)cccc1n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H22N4O3/c1-12-6-5-9-17(13(12)2)27-22(29)18(21(28)26-23(27)30)20-19-15(10-11-24-20)14-7-3-4-8-16(14)25-19/h3-9,20,24-25,28H,10-11H2,1-2H3,(H,26,30)
• InChIKey: LRUHIBUMFNTJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-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: 164264391
• PubChem CID: 4834429

理论计算性质

• Acid pKa: 6.0432568
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.7212477
• LogD (pH = 7.4): 2.2116847
• Log P: 2.2634196
• 摩尔折射率: 123.1248 cm^3
• 极化性: 44.307003 Å^3
• 极化表面积: 97.46 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

• 简要说明: Rotamers (4:3)
• 分类: Derivatives & analogs of Natural Compounds