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

• ChemBase编号: 201100
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c12n(c(=O)nc(c1)OCCN(C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(OCCN(C)C)nc1=O
• InChI: InChI=1S/C18H23N3O4/c1-20(2)7-8-25-17-11-14-13-10-16(24-4)15(23-3)9-12(13)5-6-21(14)18(22)19-17/h9-11H,5-8H2,1-4H3
• InChIKey: MQBDGMCVQNVRFT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257010
• PubChem CID: 908724

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9296213
• LogD (pH = 7.4): -0.16840786
• Log P: 0.8898083
• 摩尔折射率: 95.8771 cm^3
• 极化性: 36.319233 Å^3
• 极化表面积: 63.6 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: Derivatives & analogs of Natural Compounds