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

• ChemBase编号: 215269
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)C(c1ccccc1)C
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)C(c1ccccc1)C
• InChI: InChI=1S/C23H22N4O3/c1-13(14-7-3-2-4-8-14)27-22(29)18(21(28)26-23(27)30)20-19-16(11-12-24-20)15-9-5-6-10-17(15)25-19/h2-10,13,20,24-25,28H,11-12H2,1H3,(H,26,30)
• InChIKey: NUSXXRAVVHGQJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271179
• PubChem CID: 16405881

理论计算性质

• Acid pKa: 6.3601513
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2207848
• LogD (pH = 7.4): 1.9698163
• Log P: 1.99112
• 摩尔折射率: 122.2962 cm^3
• 极化性: 44.477806 Å^3
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

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