2-[(2,5-dimethoxyphenyl)amino]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 207809
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: c12n(c(=O)nc(c1)Nc1cc(ccc1OC)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)Nc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC)OC
• InChI: InChI=1S/C22H23N3O5/c1-27-14-5-6-18(28-2)16(10-14)23-21-12-17-15-11-20(30-4)19(29-3)9-13(15)7-8-25(17)22(26)24-21/h5-6,9-12H,7-8H2,1-4H3,(H,23,24,26)
• InChIKey: XROOFHCCIHUINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,5-dimethoxyphenyl)amino]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 2-[(2,5-dimethoxyphenyl)amino]-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164263719
• PubChem CID: 1781402

理论计算性质

• Acid pKa: 18.556074
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8772951
• LogD (pH = 7.4): 1.8772957
• Log P: 1.8772957
• 摩尔折射率: 114.0237 cm^3
• 极化性: 42.50681 Å^3
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds