1-(3,4-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: 198559
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2[nH]c3c(c2CCN1)cccc3)O)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1c(=O)[nH]c(=O)c(c1O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N4O3/c1-12-7-8-14(11-13(12)2)27-22(29)18(21(28)26-23(27)30)20-19-16(9-10-24-20)15-5-3-4-6-17(15)25-19/h3-8,11,20,24-25,29H,9-10H2,1-2H3,(H,26,28,30)
• InChIKey: XOHWHJVNFRPPHI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254469
• PubChem CID: 3754607

理论计算性质

• Acid pKa: 8.116944
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.7986434
• LogD (pH = 7.4): 3.0428164
• Log P: 2.9539719
• 摩尔折射率: 123.1248 cm^3
• 极化性: 44.307503 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

• 分类: Derivatives & analogs of Natural Compounds