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

• ChemBase编号: 214427
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(CCc1ccccc1)C)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)C(CCc1ccccc1)C
• InChI: InChI=1S/C25H26N4O3/c1-15(11-12-16-7-3-2-4-8-16)29-24(31)20(23(30)28-25(29)32)22-21-18(13-14-26-22)17-9-5-6-10-19(17)27-21/h2-10,15,22,26-27,30H,11-14H2,1H3,(H,28,32)
• InChIKey: RBPLPCIJFWKKGD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270337
• PubChem CID: 4869997

理论计算性质

• Acid pKa: 6.362502
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.9542397
• LogD (pH = 7.4): 2.7036982
• Log P: 2.7256231
• 摩尔折射率: 131.6522 cm^3
• 极化性: 48.167168 Å^3
• 极化表面积: 97.46 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