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

• ChemBase编号: 210745
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(C)(C)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(C)(C)C
• InChI: InChI=1S/C20H24N4O4/c1-20(2,3)24-18(26)14(17(25)23-19(24)27)16-15-11(7-8-21-16)12-9-10(28-4)5-6-13(12)22-15/h5-6,9,16,21-22,25H,7-8H2,1-4H3,(H,23,27)
• InChIKey: WIEZQZMNSUUJTJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266655
• PubChem CID: 4836987

理论计算性质

• Acid pKa: 6.1839337
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.0644351
• LogD (pH = 7.4): 0.54287344
• Log P: 0.5799382
• 摩尔折射率: 113.5336 cm^3
• 极化性: 41.090412 Å^3
• 极化表面积: 106.69 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