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

• ChemBase编号: 199534
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c12n(c(=O)nc(c1)NCCCCNC(=O)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCCCNC(=O)C)nc1=O
• InChI: InChI=1S/C20H26N4O4/c1-13(25)21-7-4-5-8-22-19-12-16-15-11-18(28-3)17(27-2)10-14(15)6-9-24(16)20(26)23-19/h10-12H,4-9H2,1-3H3,(H,21,25)(H,22,23,26)
• InChIKey: SVNOHWPKSOSPIF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255444
• PubChem CID: 1803831

理论计算性质

• Acid pKa: 15.424521
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.11466134
• LogD (pH = 7.4): -0.11464517
• Log P: -0.11464496
• 摩尔折射率: 106.4425 cm^3
• 极化性: 40.144474 Å^3
• 极化表面积: 92.26 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: Rare Derivatives of Natural Compounds