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

• ChemBase编号: 215787
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCCCCCC)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCCCCCCn1c(=O)[nH]c(c(c1=O)C1N(CC)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C24H32N4O3/c1-3-5-6-7-10-14-28-23(30)19(22(29)26-24(28)31)21-20-17(13-15-27(21)4-2)16-11-8-9-12-18(16)25-20/h8-9,11-12,21,25,29H,3-7,10,13-15H2,1-2H3,(H,26,31)
• InChIKey: LKDINEARPUGDJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271697
• PubChem CID: 16406339

理论计算性质

• Acid pKa: 7.3209
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.311454
• LogD (pH = 7.4): 3.6342666
• Log P: 3.782868
• 摩尔折射率: 130.9847 cm^3
• 极化性: 47.77728 Å^3
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 8
• 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