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

• ChemBase编号: 201084
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCC1=CCCCC1)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)CCC1=CCCCC1
• InChI: InChI=1S/C23H26N4O3/c28-21-18(20-19-16(10-12-24-20)15-8-4-5-9-17(15)25-19)22(29)27(23(30)26-21)13-11-14-6-2-1-3-7-14/h4-6,8-9,20,24-25,28H,1-3,7,10-13H2,(H,26,30)
• InChIKey: QVNIXGQJSFDVFX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256994
• PubChem CID: 3747191

理论计算性质

• Acid pKa: 6.3743954
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.156462
• LogD (pH = 7.4): 1.917369
• Log P: 1.9370161
• 摩尔折射率: 124.5378 cm^3
• 极化性: 44.964 Å^3
• 极化表面积: 97.46 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