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

• ChemBase编号: 212334
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: n1(c(c(c(=O)n(c1=O)CC(C)C)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)O)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)n(CC(C)C)c(=O)n(c1=O)CC(C)C
• InChI: InChI=1S/C24H32N4O4/c1-13(2)11-27-22(29)19(23(30)28(24(27)31)12-14(3)4)21-20-16(8-9-25-21)17-10-15(32-5)6-7-18(17)26-20/h6-7,10,13-14,21,25-26,29H,8-9,11-12H2,1-5H3
• InChIKey: ZSWBXUKXGMQWOZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268244
• PubChem CID: 4964673

理论计算性质

• Acid pKa: 6.261607
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6042993
• LogD (pH = 7.4): 2.2695684
• Log P: 2.3023899
• 摩尔折射率: 132.1131 cm^3
• 极化性: 48.450787 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 6
• 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