2-{[3-(furan-2-yl)-3-(2-methoxyphenyl)propyl]amino}-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 204629
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: c12n(c(=O)nc(c1)NCCC(c1occc1)c1c(OC)cccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCC(c2ccccc2OC)c2ccco2)nc1=O
• InChI: InChI=1S/C28H29N3O5/c1-33-23-8-5-4-7-19(23)20(24-9-6-14-36-24)10-12-29-27-17-22-21-16-26(35-3)25(34-2)15-18(21)11-13-31(22)28(32)30-27/h4-9,14-17,20H,10-13H2,1-3H3,(H,29,30,32)
• InChIKey: NSBADJLUYXZQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(furan-2-yl)-3-(2-methoxyphenyl)propyl]amino}-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 2-{[3-(furan-2-yl)-3-(2-methoxyphenyl)propyl]amino}-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164260539
• PubChem CID: 3599469

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9893088
• LogD (pH = 7.4): 2.9893174
• Log P: 2.9893177
• 摩尔折射率: 137.0822 cm^3
• 极化性: 51.877033 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 9
• 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