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

• ChemBase编号: 207945
• 分子式: C24H24N4O5
• 平均质量: 448.47116
• 单一同位素质量: 448.17466989
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cc(cc1)OC)O
• InChI: InChI=1S/C24H24N4O5/c1-3-33-18-7-5-4-6-17(18)28-23(30)19(22(29)27-24(28)31)21-20-14(10-11-25-21)15-12-13(32-2)8-9-16(15)26-20/h4-9,12,21,25-26,29H,3,10-11H2,1-2H3,(H,27,31)
• InChIKey: VECJQAXMDOPELG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263855
• PubChem CID: 4833833

理论计算性质

• Acid pKa: 5.7238507
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.6428078
• LogD (pH = 7.4): 0.9092263
• Log P: 0.9774094
• 摩尔折射率: 130.7174 cm^3
• 极化性: 47.66021 Å^3
• 极化表面积: 115.92 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds