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

• ChemBase编号: 198897
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)C(C)C)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CC(c1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O)C
• InChI: InChI=1S/C24H24N4O3/c1-13(2)14-7-9-15(10-8-14)28-23(30)19(22(29)27-24(28)31)21-20-17(11-12-25-21)16-5-3-4-6-18(16)26-20/h3-10,13,21,25-26,29H,11-12H2,1-2H3,(H,27,31)
• InChIKey: KYNGBOGEFWBECF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254807
• PubChem CID: 3386132

理论计算性质

• Acid pKa: 5.8820043
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.9060297
• LogD (pH = 7.4): 2.2762363
• Log P: 2.3384173
• 摩尔折射率: 127.2332 cm^3
• 极化性: 46.225117 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