3-[(E)-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino]-8-methoxy-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione

• ChemBase编号: 186859
• 分子式: C20H18N4O6
• 平均质量: 410.38012
• 单一同位素质量: 410.12263432
• SMILES: c12c([nH]c(=O)n(c1=O)/N=C/c1cc(c(c(c1)OC)O)OC)c1c([nH]2)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c1[nH]c(=O)n(c(=O)c1[nH]2)/N=C/c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C20H18N4O6/c1-28-11-4-5-13-12(8-11)16-17(22-13)19(26)24(20(27)23-16)21-9-10-6-14(29-2)18(25)15(7-10)30-3/h4-9,22,25H,1-3H3,(H,23,27)/b21-9+
• InChIKey: BHOHZFPKTPAQCA-ZVBGSRNCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(E)-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino]-8-methoxy-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione
• IUPAC传统名: 3-[(E)-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]amino]-8-methoxy-1H,5H-pyrimido[5,4-b]indole-2,4-dione

登记号

• PubChem SID: 164242769
• PubChem CID: 5905262

理论计算性质

• Acid pKa: 8.954925
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.7782297
• LogD (pH = 7.4): 2.7665823
• Log P: 2.7783802
• 摩尔折射率: 109.2097 cm^3
• 极化性: 41.049652 Å^3
• 极化表面积: 125.48 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