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

• ChemBase编号: 215795
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c12n(c(=O)nc(c1)NCCN(C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCN(C)C)nc1=O
• InChI: InChI=1S/C18H24N4O3/c1-21(2)8-6-19-17-11-14-13-10-16(25-4)15(24-3)9-12(13)5-7-22(14)18(23)20-17/h9-11H,5-8H2,1-4H3,(H,19,20,23)
• InChIKey: IFNVHFJVMYSSTF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271705
• PubChem CID: 907233

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8869225
• LogD (pH = 7.4): -0.17852715
• Log P: 0.30481437
• 摩尔折射率: 97.558 cm^3
• 极化性: 36.754337 Å^3
• 极化表面积: 66.4 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