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

• ChemBase编号: 216362
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12n(c(=O)nc(c1)NCCCN(C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCCN(C)C)nc1=O
• InChI: InChI=1S/C19H26N4O3/c1-22(2)8-5-7-20-18-12-15-14-11-17(26-4)16(25-3)10-13(14)6-9-23(15)19(24)21-18/h10-12H,5-9H2,1-4H3,(H,20,21,24)
• InChIKey: IHECTMISDMDJRT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272272
• PubChem CID: 8016050

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.881303
• LogD (pH = 7.4): -1.3349849
• Log P: 0.3647741
• 摩尔折射率: 102.4234 cm^3
• 极化性: 38.59274 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7
• 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