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

• ChemBase编号: 215197
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(CCc1ccccc1)C)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)C(CCc1ccccc1)C
• InChI: InChI=1S/C26H28N4O4/c1-15(8-9-16-6-4-3-5-7-16)30-25(32)21(24(31)29-26(30)33)23-22-18(12-13-27-23)19-14-17(34-2)10-11-20(19)28-22/h3-7,10-11,14-15,23,27-28,31H,8-9,12-13H2,1-2H3,(H,29,33)
• InChIKey: GTPZVCBYYMPSOY-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-(4-phenylbutan-2-yl)-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-(4-phenylbutan-2-yl)-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164271107
• PubChem CID: 16405820

理论计算性质

• Acid pKa: 6.199058
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.7579395
• LogD (pH = 7.4): 2.3701994
• Log P: 2.4100406
• 摩尔折射率: 138.1154 cm^3
• 极化性: 50.678627 Å^3
• 极化表面积: 106.69 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: Rare Derivatives of Natural Compounds