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

• ChemBase编号: 209219
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c12n(c(=O)nc(c1)NCCCO)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: OCCCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C17H21N3O4/c1-23-14-8-11-4-6-20-13(12(11)9-15(14)24-2)10-16(19-17(20)22)18-5-3-7-21/h8-10,21H,3-7H2,1-2H3,(H,18,19,22)
• InChIKey: JSBGUFBZGCWGTF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265129
• PubChem CID: 1785939

理论计算性质

• Acid pKa: 15.9330635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.343985
• LogD (pH = 7.4): -0.3439726
• Log P: -0.34397244
• 摩尔折射率: 90.6966 cm^3
• 极化性: 34.033337 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 6
• 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