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

• ChemBase编号: 201952
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c12n(c(=O)nc(c1)N(C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)N(C)C
• InChI: InChI=1S/C16H19N3O3/c1-18(2)15-9-12-11-8-14(22-4)13(21-3)7-10(11)5-6-19(12)16(20)17-15/h7-9H,5-6H2,1-4H3
• InChIKey: JZTIALSUKVPOMK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257862
• PubChem CID: 909017

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5481358
• LogD (pH = 7.4): 0.5481458
• Log P: 0.5481459
• 摩尔折射率: 84.8336 cm^3
• 极化性: 31.550842 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds