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

• ChemBase编号: 207814
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1c(cc(cc1C)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C25H26N4O4/c1-12-9-13(2)22(14(3)10-12)29-24(31)19(23(30)28-25(29)32)21-20-16(7-8-26-21)17-11-15(33-4)5-6-18(17)27-20/h5-6,9-11,21,26-27,30H,7-8H2,1-4H3,(H,28,32)
• InChIKey: ICCMDLIYLWIFMI-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-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164263724
• PubChem CID: 4833674

理论计算性质

• Acid pKa: 5.9143667
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.0321407
• LogD (pH = 7.4): 2.4263477
• Log P: 2.4860096
• 摩尔折射率: 134.6292 cm^3
• 极化性: 48.58763 Å^3
• 极化表面积: 106.69 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