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

• ChemBase编号: 210907
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12n(c(=O)nc(c1)N1CCNCC1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(nc1=O)N1CCNCC1
• InChI: InChI=1S/C18H22N4O3/c1-24-15-9-12-3-6-22-14(13(12)10-16(15)25-2)11-17(20-18(22)23)21-7-4-19-5-8-21/h9-11,19H,3-8H2,1-2H3
• InChIKey: DSDRQIILWTZVQA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266817
• PubChem CID: 939128

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.968938
• LogD (pH = 7.4): -1.4231611
• Log P: 0.012217544
• 摩尔折射率: 95.589 cm^3
• 极化性: 36.031853 Å^3
• 极化表面积: 66.4 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: Derivatives & analogs of Natural Compounds