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

• ChemBase编号: 200270
• 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)NCCCCCCNC(=O)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCCCCCNC(=O)C)nc1=O
• InChI: InChI=1S/C22H30N4O4/c1-15(27)23-9-6-4-5-7-10-24-21-14-18-17-13-20(30-3)19(29-2)12-16(17)8-11-26(18)22(28)25-21/h12-14H,4-11H2,1-3H3,(H,23,27)(H,24,25,28)
• InChIKey: GKAGDJGSCNMTEX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256180
• PubChem CID: 40600256

理论计算性质

• Acid pKa: 16.061085
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.77447194
• LogD (pH = 7.4): 0.7744921
• Log P: 0.7744924
• 摩尔折射率: 115.6445 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

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds