2-(3,5-dimethylpiperidin-1-yl)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 210829
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12n(c(=O)nc(c1)N1CC(CC(C1)C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(nc1=O)N1CC(C)CC(C1)C
• InChI: InChI=1S/C21H27N3O3/c1-13-7-14(2)12-23(11-13)20-10-17-16-9-19(27-4)18(26-3)8-15(16)5-6-24(17)21(25)22-20/h8-10,13-14H,5-7,11-12H2,1-4H3
• InChIKey: BEGKMPLCRGDXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethylpiperidin-1-yl)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 2-(3,5-dimethylpiperidin-1-yl)-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164266739
• PubChem CID: 4837081

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.128444
• LogD (pH = 7.4): 2.1284575
• Log P: 2.1284578
• 摩尔折射率: 105.9188 cm^3
• 极化性: 40.01784 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