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

• ChemBase编号: 209394
• 分子式: C23H19N3O4
• 平均质量: 401.41466
• 单一同位素质量: 401.1375561
• SMILES: c12n(c(=O)nc(c1)Oc1cc3ncccc3cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2ccc3c(c2)nccc3)nc1=O
• InChI: InChI=1S/C23H19N3O4/c1-28-20-10-15-7-9-26-19(17(15)12-21(20)29-2)13-22(25-23(26)27)30-16-6-5-14-4-3-8-24-18(14)11-16/h3-6,8,10-13H,7,9H2,1-2H3
• InChIKey: ZIQIOAUJYSAZBR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265304
• PubChem CID: 4835459

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5125256
• LogD (pH = 7.4): 2.7164128
• Log P: 2.7198436
• 摩尔折射率: 111.288 cm^3
• 极化性: 43.592655 Å^3
• 极化表面积: 73.25 Å^2
• 可自由旋转的化学键: 4
• 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