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

• ChemBase编号: 216520
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12n(c(=O)nc(c1)NCCCC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C18H23N3O3/c1-4-5-7-19-17-11-14-13-10-16(24-3)15(23-2)9-12(13)6-8-21(14)18(22)20-17/h9-11H,4-8H2,1-3H3,(H,19,20,22)
• InChIKey: LCCKZFYNYVARSK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272430
• PubChem CID: 7925518

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6100514
• LogD (pH = 7.4): 1.6100687
• Log P: 1.6100688
• 摩尔折射率: 93.4125 cm^3
• 极化性: 35.22562 Å^3
• 极化表面积: 63.16 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