3-benzyl-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: 212786
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)Cc1ccccc1)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)Cc1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N4O3/c1-26-12-11-16-15-9-5-6-10-17(15)24-19(16)20(26)18-21(28)25-23(30)27(22(18)29)13-14-7-3-2-4-8-14/h2-10,20,24,28H,11-13H2,1H3,(H,25,30)
• InChIKey: NGKSGHOITBEMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-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-benzyl-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: 164268696
• PubChem CID: 4965883

理论计算性质

• Acid pKa: 7.210442
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1891077
• LogD (pH = 7.4): 2.3322203
• Log P: 2.5138905
• 摩尔折射率: 123.1721 cm^3
• 极化性: 44.478214 Å^3
• 极化表面积: 88.67 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

• 分类: Derivatives & analogs of Natural Compounds