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

• ChemBase编号: 198935
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: c12n(c(=O)nc(c1)NCCCCCCNC(=O)CC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCC(=O)NCCCCCCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C23H32N4O4/c1-4-22(28)25-11-8-6-5-7-10-24-21-15-18-17-14-20(31-3)19(30-2)13-16(17)9-12-27(18)23(29)26-21/h13-15H,4-12H2,1-3H3,(H,25,28)(H,24,26,29)
• InChIKey: FHQZGRFRWINRIQ-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]propanamide
• IUPAC传统名: N-[6-({9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)hexyl]propanamide

登记号

• PubChem SID: 164254845
• PubChem CID: 1803264

理论计算性质

• Acid pKa: 16.06049
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4750075
• LogD (pH = 7.4): 1.4750279
• Log P: 1.4750283
• 摩尔折射率: 120.2714 cm^3
• 极化性: 45.65282 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 11
• 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