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

• ChemBase编号: 214881
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1ccc(cc1)OC)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cc(cc1)OC)O
• InChI: InChI=1S/C25H26N4O5/c1-33-15-5-3-14(4-6-15)10-12-29-24(31)20(23(30)28-25(29)32)22-21-17(9-11-26-22)18-13-16(34-2)7-8-19(18)27-21/h3-8,13,22,26-27,30H,9-12H2,1-2H3,(H,28,32)
• InChIKey: GSRNOWMOYLBHLS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270791
• PubChem CID: 16405546

理论计算性质

• Acid pKa: 6.111693
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.7262493
• LogD (pH = 7.4): 1.2691694
• Log P: 1.316022
• 摩尔折射率: 135.5588 cm^3
• 极化性: 49.516006 Å^3
• 极化表面积: 115.92 Å^2
• 可自由旋转的化学键: 6
• 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