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

• ChemBase编号: 217868
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12n(c(=O)nc(c1)NCc1ccccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCc2ccccc2)nc1=O
• InChI: InChI=1S/C21H21N3O3/c1-26-18-10-15-8-9-24-17(16(15)11-19(18)27-2)12-20(23-21(24)25)22-13-14-6-4-3-5-7-14/h3-7,10-12H,8-9,13H2,1-2H3,(H,22,23,25)
• InChIKey: ZUJCFONZTYFDMR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273778
• PubChem CID: 1758434

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0106292
• LogD (pH = 7.4): 2.0106428
• Log P: 2.010643
• 摩尔折射率: 104.1515 cm^3
• 极化性: 39.284954 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 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