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

• ChemBase编号: 208174
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1ccccc1)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)CCc1ccccc1
• InChI: InChI=1S/C24H24N4O4/c1-32-15-7-8-18-17(13-15)16-9-11-25-21(20(16)26-18)19-22(29)27-24(31)28(23(19)30)12-10-14-5-3-2-4-6-14/h2-8,13,21,25-26,29H,9-12H2,1H3,(H,27,31)
• InChIKey: ODRKDSFEGZQUNL-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-(2-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-(2-phenylethyl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164264084
• PubChem CID: 4834076

理论计算性质

• Acid pKa: 6.1840878
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.89473397
• LogD (pH = 7.4): 1.4961005
• Log P: 1.5365896
• 摩尔折射率: 129.0956 cm^3
• 极化性: 46.99487 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 5
• 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