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

• ChemBase编号: 211235
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(C)(C)C)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C20H24N4O3/c1-20(2,3)24-18(26)14(17(25)22-19(24)27)16-15-12(9-10-23(16)4)11-7-5-6-8-13(11)21-15/h5-8,16,21,25H,9-10H2,1-4H3,(H,22,27)
• InChIKey: FXPRZMZRIVWHDM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267145
• PubChem CID: 4837899

理论计算性质

• Acid pKa: 7.2436295
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6018689
• LogD (pH = 7.4): 1.7219748
• Log P: 1.8979037
• 摩尔折射率: 112.3651 cm^3
• 极化性: 40.408348 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: Rare Derivatives of Natural Compounds