2-(1H-indol-1-yl)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 209286
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(nc(=O)n2c(c1)c1c(cc(c(c1)OC)OC)CC2)n1ccc2c1cccc2
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(nc1=O)n1ccc2c1cccc2
• InChI: InChI=1S/C22H19N3O3/c1-27-19-11-15-8-10-25-18(16(15)12-20(19)28-2)13-21(23-22(25)26)24-9-7-14-5-3-4-6-17(14)24/h3-7,9,11-13H,8,10H2,1-2H3
• InChIKey: DCWAOEYFGORPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-1-yl)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 2-(indol-1-yl)-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164265196
• PubChem CID: 1786097

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5310314
• LogD (pH = 7.4): 2.5310323
• Log P: 2.5310323
• 摩尔折射率: 106.8867 cm^3
• 极化性: 41.511795 Å^3
• 极化表面积: 56.06 Å^2
• 可自由旋转的化学键: 3
• 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