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

• ChemBase编号: 202771
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c12n(c(=O)nc(c1)NCCCCCCC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCCCCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C21H29N3O3/c1-4-5-6-7-8-10-22-20-14-17-16-13-19(27-3)18(26-2)12-15(16)9-11-24(17)21(25)23-20/h12-14H,4-11H2,1-3H3,(H,22,23,25)
• InChIKey: QHOGLBFSOKFMNL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258681
• PubChem CID: 1764796

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9437504
• LogD (pH = 7.4): 2.9437745
• Log P: 2.943775
• 摩尔折射率: 107.2155 cm^3
• 极化性: 40.743572 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds