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

• ChemBase编号: 215035
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C18H20N4O3/c1-3-22-9-8-11-10-6-4-5-7-12(10)19-14(11)15(22)13-16(23)20-18(25)21(2)17(13)24/h4-7,15,19,23H,3,8-9H2,1-2H3,(H,20,25)
• InChIKey: NFKFPXUISXQNEK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270945
• PubChem CID: 16405684

理论计算性质

• Acid pKa: 7.3359065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.59840494
• LogD (pH = 7.4): 0.9302857
• Log P: 1.0752856
• 摩尔折射率: 103.3081 cm^3
• 极化性: 36.726448 Å^3
• 极化表面积: 88.67 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