N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-(4-methoxyphenyl)acetamide

• ChemBase编号: 205647
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: n1c(cc2n(c1=O)CCc1c2cc(c(c1)OC)OC)N(C(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(c1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC)C(=O)C
• InChI: InChI=1S/C23H23N3O5/c1-14(27)26(16-5-7-17(29-2)8-6-16)22-13-19-18-12-21(31-4)20(30-3)11-15(18)9-10-25(19)23(28)24-22/h5-8,11-13H,9-10H2,1-4H3
• InChIKey: HEEONDDUJBWQPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-{9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-(4-methoxyphenyl)acetamide

登记号

• PubChem SID: 164261557
• PubChem CID: 1774437

理论计算性质

• Acid pKa: 19.45815
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6639653
• LogD (pH = 7.4): 1.6639653
• Log P: 1.6639653
• 摩尔折射率: 115.3456 cm^3
• 极化性: 43.727585 Å^3
• 极化表面积: 80.67 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: Rare Derivatives of Natural Compounds