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

• ChemBase编号: 214552
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)C(c1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)C(c1ccccc1)C
• InChI: InChI=1S/C24H24N4O4/c1-13(14-6-4-3-5-7-14)28-23(30)19(22(29)27-24(28)31)21-20-16(10-11-25-21)17-12-15(32-2)8-9-18(17)26-20/h3-9,12-13,21,25-26,29H,10-11H2,1-2H3,(H,27,31)
• InChIKey: CXGJFWDEGVAWEI-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}-3-(1-phenylethyl)-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}-3-(1-phenylethyl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164270462
• PubChem CID: 4967828

理论计算性质

• Acid pKa: 6.1908875
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.0236022
• LogD (pH = 7.4): 1.6306096
• Log P: 1.6704117
• 摩尔折射率: 128.7594 cm^3
• 极化性: 46.992294 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