N-[5-({9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)pentyl]propanamide

• ChemBase编号: 201122
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c12n(c(=O)nc(c1)NCCCCCNC(=O)CC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCC(=O)NCCCCCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C22H30N4O4/c1-4-21(27)24-10-7-5-6-9-23-20-14-17-16-13-19(30-3)18(29-2)12-15(16)8-11-26(17)22(28)25-20/h12-14H,4-11H2,1-3H3,(H,24,27)(H,23,25,28)
• InChIKey: KVCGFMLKJSRZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)pentyl]propanamide
• IUPAC传统名: N-[5-({9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)pentyl]propanamide

登记号

• PubChem SID: 164257032
• PubChem CID: 1759101

理论计算性质

• Acid pKa: 15.688811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0304453
• LogD (pH = 7.4): 1.0304594
• Log P: 1.0304595
• 摩尔折射率: 115.6704 cm^3
• 极化性: 43.815918 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 10
• 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