3-[2-(4-fluorophenyl)ethyl]-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: 208733
• 分子式: C23H21FN4O3
• 平均质量: 420.4362432
• 单一同位素质量: 420.15976877
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1ccc(F)cc1)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Fc1ccc(cc1)CCn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C23H21FN4O3/c24-14-7-5-13(6-8-14)10-12-28-22(30)18(21(29)27-23(28)31)20-19-16(9-11-25-20)15-3-1-2-4-17(15)26-19/h1-8,20,25-26,29H,9-12H2,(H,27,31)
• InChIKey: SQJFGFRYTXTCLK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264643
• PubChem CID: 4834691

理论计算性质

• Acid pKa: 6.225455
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.220025
• LogD (pH = 7.4): 1.8545094
• Log P: 1.8917778
• 摩尔折射率: 122.8488 cm^3
• 极化性: 44.13675 Å^3
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 4
• 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