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

• ChemBase编号: 203111
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c12n(c(=O)nc(c1)Nc1c(OCC)cccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCOc1ccccc1Nc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C22H23N3O4/c1-4-29-18-8-6-5-7-16(18)23-21-13-17-15-12-20(28-3)19(27-2)11-14(15)9-10-25(17)22(26)24-21/h5-8,11-13H,4,9-10H2,1-3H3,(H,23,24,26)
• InChIKey: KYIFLOPDOFFVMU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259021
• PubChem CID: 1765709

理论计算性质

• Acid pKa: 19.004354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.391774
• LogD (pH = 7.4): 2.391775
• Log P: 2.391775
• 摩尔折射率: 112.3091 cm^3
• 极化性: 41.813416 Å^3
• 极化表面积: 72.39 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

• 分类: Rare Derivatives of Natural Compounds