3-cyclohexyl-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: 209211
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C1CCCCC1)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)C1CCCCC1
• InChI: InChI=1S/C21H24N4O3/c26-19-16(20(27)25(21(28)24-19)12-6-2-1-3-7-12)18-17-14(10-11-22-18)13-8-4-5-9-15(13)23-17/h4-5,8-9,12,18,22-23,26H,1-3,6-7,10-11H2,(H,24,28)
• InChIKey: DPZPKCMDRQNWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-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-cyclohexyl-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: 164265121
• PubChem CID: 4835260

理论计算性质

• Acid pKa: 6.3849583
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.8814481
• LogD (pH = 7.4): 1.6547997
• Log P: 1.6710607
• 摩尔折射率: 114.279 cm^3
• 极化性: 41.521664 Å^3
• 极化表面积: 97.46 Å^2
• 可自由旋转的化学键: 2
• 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