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

• ChemBase编号: 210091
• 分子式: C25H20N4O3
• 平均质量: 424.4513
• 单一同位素质量: 424.15354052
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1c2c(ccc1)cccc2
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)c1cccc2c1cccc2
• InChI: InChI=1S/C25H20N4O3/c30-23-20(22-21-17(12-13-26-22)16-9-3-4-10-18(16)27-21)24(31)29(25(32)28-23)19-11-5-7-14-6-1-2-8-15(14)19/h1-11,22,26-27,30H,12-13H2,(H,28,32)
• InChIKey: FDQKEPIVTIKFEE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266001
• PubChem CID: 4836236

理论计算性质

• Acid pKa: 6.0668626
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.6880875
• LogD (pH = 7.4): 2.194002
• Log P: 2.245582
• 摩尔折射率: 129.4926 cm^3
• 极化性: 48.31118 Å^3
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 1
• 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