3-benzyl-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: 208156
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)Cc1ccccc1
• InChI: InChI=1S/C23H22N4O4/c1-31-14-7-8-17-16(11-14)15-9-10-24-20(19(15)25-17)18-21(28)26-23(30)27(22(18)29)12-13-5-3-2-4-6-13/h2-8,11,20,24-25,28H,9-10,12H2,1H3,(H,26,30)
• InChIKey: GAFYNYNAOBLSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-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-benzyl-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: 164264066
• PubChem CID: 4834047

理论计算性质

• Acid pKa: 6.1608224
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.6027577
• LogD (pH = 7.4): 1.1868304
• Log P: 1.2285224
• 摩尔折射率: 124.3406 cm^3
• 极化性: 45.151512 Å^3
• 极化表面积: 106.69 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