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

• ChemBase编号: 210460
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c12n(c(=O)nc(c1)Oc1ncccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2ccccn2)nc1=O
• InChI: InChI=1S/C19H17N3O4/c1-24-15-9-12-6-8-22-14(13(12)10-16(15)25-2)11-18(21-19(22)23)26-17-5-3-4-7-20-17/h3-5,7,9-11H,6,8H2,1-2H3
• InChIKey: WAHAFRQNFFTHSI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266370
• PubChem CID: 4836689

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.933817
• LogD (pH = 7.4): 1.9389087
• Log P: 1.938974
• 摩尔折射率: 95.5233 cm^3
• 极化性: 36.11255 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