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

• ChemBase编号: 217620
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: c12n(c(=O)nc(c1)OCC#C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: C#CCOc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C17H16N2O4/c1-4-7-23-16-10-13-12-9-15(22-3)14(21-2)8-11(12)5-6-19(13)17(20)18-16/h1,8-10H,5-7H2,2-3H3
• InChIKey: NKQSDKVGZSVKRS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273530
• PubChem CID: 16407617

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0992469
• LogD (pH = 7.4): 1.0992469
• Log P: 1.0992469
• 摩尔折射率: 85.4382 cm^3
• 极化性: 31.86492 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 4
• 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