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

• ChemBase编号: 209674
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C1CCCCC1)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)C1CCCCC1
• InChI: InChI=1S/C22H26N4O4/c1-30-13-7-8-16-15(11-13)14-9-10-23-19(18(14)24-16)17-20(27)25-22(29)26(21(17)28)12-5-3-2-4-6-12/h7-8,11-12,19,23-24,27H,2-6,9-10H2,1H3,(H,25,29)
• InChIKey: ZQOIJGBQXQWFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-6-hydroxy-5-{6-methoxy-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-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164265584
• PubChem CID: 4835765

理论计算性质

• Acid pKa: 6.205026
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.6837509
• LogD (pH = 7.4): 1.304936
• Log P: 1.3419224
• 摩尔折射率: 120.7422 cm^3
• 极化性: 44.04398 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 3
• 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