7,8-dimethoxy-3-[(E)-[(3,4,5-trimethoxyphenyl)methylidene]amino]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 192342
• 分子式: C22H22N4O6
• 平均质量: 438.43328
• 单一同位素质量: 438.15393444
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)/N=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=N/n2cnc3c(c2=O)[nH]c2c3cc(c(c2)OC)OC)cc(c1OC)OC
• InChI: InChI=1S/C22H22N4O6/c1-28-15-8-13-14(9-16(15)29-2)25-20-19(13)23-11-26(22(20)27)24-10-12-6-17(30-3)21(32-5)18(7-12)31-4/h6-11,25H,1-5H3/b24-10+
• InChIKey: ICKHGMYOIAHKNT-YSURURNPSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-3-[(E)-[(3,4,5-trimethoxyphenyl)methylidene]amino]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 7,8-dimethoxy-3-[(E)-[(3,4,5-trimethoxyphenyl)methylidene]amino]-5H-pyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164248252
• PubChem CID: 6875305

理论计算性质

• Acid pKa: 10.889851
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0943944
• LogD (pH = 7.4): 2.0942738
• Log P: 2.0943973
• 摩尔折射率: 119.2785 cm^3
• 极化性: 44.971634 Å^3
• 极化表面积: 106.97 Å^2
• 可自由旋转的化学键: 7
• 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