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

• ChemBase编号: 200129
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12n(c(=O)nc(c1)Nc1cc(OC)ccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cccc(c1)Nc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C21H21N3O4/c1-26-15-6-4-5-14(10-15)22-20-12-17-16-11-19(28-3)18(27-2)9-13(16)7-8-24(17)21(25)23-20/h4-6,9-12H,7-8H2,1-3H3,(H,22,23,25)
• InChIKey: TUUKXUDKUWFMIC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256039
• PubChem CID: 1805149

理论计算性质

• Acid pKa: 19.975384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.034966
• LogD (pH = 7.4): 2.034967
• Log P: 2.034967
• 摩尔折射率: 107.5605 cm^3
• 极化性: 39.974075 Å^3
• 极化表面积: 72.39 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