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

• ChemBase编号: 215746
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CC=C)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: C=CCn1c(=O)[nH]c(c(c1=O)C1N(CC)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C20H22N4O3/c1-3-10-24-19(26)15(18(25)22-20(24)27)17-16-13(9-11-23(17)4-2)12-7-5-6-8-14(12)21-16/h3,5-8,17,21,25H,1,4,9-11H2,2H3,(H,22,27)
• InChIKey: CZAGSXVMVVKPMP-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}-6-hydroxy-3-(prop-2-en-1-yl)-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}-6-hydroxy-3-(prop-2-en-1-yl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164271656
• PubChem CID: 16406304

理论计算性质

• Acid pKa: 7.3347735
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3578081
• LogD (pH = 7.4): 1.6917549
• Log P: 1.8368374
• 摩尔折射率: 112.4708 cm^3
• 极化性: 40.167023 Å^3
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 4
• 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