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

• ChemBase编号: 208020
• 分子式: C27H30FN5O4
• 平均质量: 507.5566032
• 单一同位素质量: 507.22818269
• SMILES: c12n(c(=O)nc(c1)NCCN1CCN(C(=O)c3ccc(cc3)F)CC1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCN2CCN(CC2)C(=O)c2ccc(cc2)F)nc1=O
• InChI: InChI=1S/C27H30FN5O4/c1-36-23-15-19-7-9-33-22(21(19)16-24(23)37-2)17-25(30-27(33)35)29-8-10-31-11-13-32(14-12-31)26(34)18-3-5-20(28)6-4-18/h3-6,15-17H,7-14H2,1-2H3,(H,29,30,35)
• InChIKey: NYHLISJTWUWCJN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263930
• PubChem CID: 1782266

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7895199
• LogD (pH = 7.4): 1.3603486
• Log P: 1.3757046
• 摩尔折射率: 138.7662 cm^3
• 极化性: 51.833218 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds