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

• ChemBase编号: 214559
• 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)C(c1ccccc1)C)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C(c1ccccc1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H24N4O3/c1-14(15-8-4-3-5-9-15)28-23(30)19(22(29)26-24(28)31)21-20-17(12-13-27(21)2)16-10-6-7-11-18(16)25-20/h3-11,14,21,25,29H,12-13H2,1-2H3,(H,26,31)
• InChIKey: NVQXNLLUIAOHIL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270469
• PubChem CID: 4967839

理论计算性质

• Acid pKa: 7.210825
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6448338
• LogD (pH = 7.4): 2.7698765
• Log P: 2.9523659
• 摩尔折射率: 127.5909 cm^3
• 极化性: 46.32093 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