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

• ChemBase编号: 208671
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)c1c(C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)c1ccccc1C
• InChI: InChI=1S/C23H22N4O4/c1-12-5-3-4-6-17(12)27-22(29)18(21(28)26-23(27)30)20-19-14(9-10-24-20)15-11-13(31-2)7-8-16(15)25-19/h3-8,11,20,24-25,28H,9-10H2,1-2H3,(H,26,30)
• InChIKey: APARDVFKBJSVAF-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-methylphenyl)-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-methylphenyl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164264581
• PubChem CID: 4834619

理论计算性质

• Acid pKa: 5.81299
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.98125315
• LogD (pH = 7.4): 1.3085206
• Log P: 1.3713509
• 摩尔折射率: 124.5468 cm^3
• 极化性: 45.059135 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

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