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

• ChemBase编号: 208812
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C24H24N4O3/c1-12-10-13(2)21(14(3)11-12)28-23(30)18(22(29)27-24(28)31)20-19-16(8-9-25-20)15-6-4-5-7-17(15)26-19/h4-7,10-11,20,25-26,29H,8-9H2,1-3H3,(H,27,31)
• InChIKey: CPZLZYNFXAWUIN-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}-3-(2,4,6-trimethylphenyl)-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}-3-(2,4,6-trimethylphenyl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164264722
• PubChem CID: 4834769

理论计算性质

• Acid pKa: 6.09027
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.2428064
• LogD (pH = 7.4): 2.7681077
• Log P: 2.8173277
• 摩尔折射率: 128.166 cm^3
• 极化性: 46.072556 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
• 分类: Derivatives & analogs of Natural Compounds