1-(2-fluorophenyl)-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: 200314
• 分子式: C21H17FN4O3
• 平均质量: 392.3830832
• 单一同位素质量: 392.12846864
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2[nH]c3c(c2CCN1)cccc3)O)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1c(=O)[nH]c(=O)c(c1O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C21H17FN4O3/c22-13-6-2-4-8-15(13)26-20(28)16(19(27)25-21(26)29)18-17-12(9-10-23-18)11-5-1-3-7-14(11)24-17/h1-8,18,23-24,28H,9-10H2,(H,25,27,29)
• InChIKey: FFHRLVHWMWHGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-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-(2-fluorophenyl)-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: 164256224
• PubChem CID: 3725054

理论计算性质

• Acid pKa: 6.837251
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.9115561
• LogD (pH = 7.4): 2.012766
• Log P: 1.9838222
• 摩尔折射率: 113.2588 cm^3
• 极化性: 40.445793 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

• 分类: Derivatives & analogs of Natural Compounds