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

• ChemBase编号: 208809
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12n(c(=O)nc(c1)NCCN(CC)CC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCN(CCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC)CC
• InChI: InChI=1S/C20H28N4O3/c1-5-23(6-2)10-8-21-19-13-16-15-12-18(27-4)17(26-3)11-14(15)7-9-24(16)20(25)22-19/h11-13H,5-10H2,1-4H3,(H,21,22,25)
• InChIKey: JWWSHHOKPITTGF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264719
• PubChem CID: 1785346

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6587096
• LogD (pH = 7.4): 0.11488092
• Log P: 1.0184302
• 摩尔折射率: 107.0552 cm^3
• 极化性: 40.431835 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8
• 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