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

• ChemBase编号: 212739
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: n1(c(c(c(=O)n(c1=O)CC(C)C)C1c2[nH]c3c(c2CCN1)cccc3)O)CC(C)C
• Canonical SMILES: CC(Cn1c(O)c(C2NCCc3c2[nH]c2c3cccc2)c(=O)n(c1=O)CC(C)C)C
• InChI: InChI=1S/C23H30N4O3/c1-13(2)11-26-21(28)18(22(29)27(23(26)30)12-14(3)4)20-19-16(9-10-24-20)15-7-5-6-8-17(15)25-19/h5-8,13-14,20,24-25,28H,9-12H2,1-4H3
• InChIKey: QTGZPFITSJCCAH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268649
• PubChem CID: 4965768

理论计算性质

• Acid pKa: 6.4347105
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7993295
• LogD (pH = 7.4): 2.6128662
• Log P: 2.6237783
• 摩尔折射率: 125.6499 cm^3
• 极化性: 45.93455 Å^3
• 极化表面积: 88.67 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