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

• ChemBase编号: 208198
• 分子式: C29H26N4O3
• 平均质量: 478.54174
• 单一同位素质量: 478.20049071
• SMILES: c1(c(n(c(=O)n(c1=O)c1ccc(cc1)C)c1ccc(cc1)C)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Cc1ccc(cc1)n1c(O)c(C2NCCc3c2[nH]c2c3cccc2)c(=O)n(c1=O)c1ccc(cc1)C
• InChI: InChI=1S/C29H26N4O3/c1-17-7-11-19(12-8-17)32-27(34)24(28(35)33(29(32)36)20-13-9-18(2)10-14-20)26-25-22(15-16-30-26)21-5-3-4-6-23(21)31-25/h3-14,26,30-31,34H,15-16H2,1-2H3
• InChIKey: ITQJVFHIDFFYEW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264108
• PubChem CID: 4834098

理论计算性质

• Acid pKa: 7.788614
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6800075
• LogD (pH = 7.4): 4.8405824
• Log P: 4.788329
• 摩尔折射率: 147.7991 cm^3
• 极化性: 53.897205 Å^3
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 3
• 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