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

• ChemBase编号: 215553
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCC1=CCCCC1)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)CCC1=CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H30N4O3/c1-2-28-14-13-18-17-10-6-7-11-19(17)26-21(18)22(28)20-23(30)27-25(32)29(24(20)31)15-12-16-8-4-3-5-9-16/h6-8,10-11,22,26,30H,2-5,9,12-15H2,1H3,(H,27,32)
• InChIKey: PHGNPIHHGDQPKR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271463
• PubChem CID: 16406129

理论计算性质

• Acid pKa: 7.3157673
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.73002
• LogD (pH = 7.4): 3.0532372
• Log P: 3.2028396
• 摩尔折射率: 134.5811 cm^3
• 极化性: 48.6493 Å^3
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 5
• 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