2-(3,4-dimethoxyphenyl)-4-imino-9,10-dimethoxy-4H,6H,7H-pyrido[2,1-a]isoquinoline-3-carbonitrile

• ChemBase编号: 214701
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(c(=N)n2c(cc1c1cc(c(cc1)OC)OC)c1c(cc(c(c1)OC)OC)CC2)C#N
• Canonical SMILES: COc1cc(ccc1OC)c1cc2c3cc(OC)c(cc3CCn2c(=N)c1C#N)OC
• InChI: InChI=1S/C24H23N3O4/c1-28-20-6-5-14(9-21(20)29-2)16-11-19-17-12-23(31-4)22(30-3)10-15(17)7-8-27(19)24(26)18(16)13-25/h5-6,9-12,26H,7-8H2,1-4H3
• InChIKey: RGWQFDMNMJRIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-4-imino-9,10-dimethoxy-4H,6H,7H-pyrido[2,1-a]isoquinoline-3-carbonitrile
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-4-imino-9,10-dimethoxy-6H,7H-pyrido[2,1-a]isoquinoline-3-carbonitrile

登记号

• PubChem SID: 164270611
• PubChem CID: 4968080

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6338031
• LogD (pH = 7.4): 2.4085178
• Log P: 2.4374647
• 摩尔折射率: 130.0881 cm^3
• 极化性: 44.554073 Å^3
• 极化表面积: 87.8 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