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

• ChemBase编号: 211607
• 分子式: C22H19BrN4O3
• 平均质量: 467.31526
• 单一同位素质量: 466.06405249
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)Br)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: Brc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C22H19BrN4O3/c1-26-11-10-15-14-4-2-3-5-16(14)24-18(15)19(26)17-20(28)25-22(30)27(21(17)29)13-8-6-12(23)7-9-13/h2-9,19,24,28H,10-11H2,1H3,(H,25,30)
• InChIKey: WYHLFLGEKBLBRL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267517
• PubChem CID: 4838714

理论计算性质

• Acid pKa: 5.4613147
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8340397
• LogD (pH = 7.4): 2.356816
• Log P: 2.9578514
• 摩尔折射率: 125.9599 cm^3
• 极化性: 45.341133 Å^3
• 极化表面积: 88.67 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

• 分类: Derivatives & analogs of Natural Compounds