5-{1-[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]ethylidene}-1,3-dimethyl-1,3-diazinane-2,4,6-trione

• ChemBase编号: 201116
• 分子式: C21H26N4O6
• 平均质量: 430.45434
• 单一同位素质量: 430.18523457
• SMILES: N1(C(=O)N(C(=O)C(=C(NCC2c3c(c4c(cc3CCN2C)OCO4)OC)C)C1=O)C)C
• Canonical SMILES: COc1c2c(CCN(C2CNC(=C2C(=O)N(C)C(=O)N(C2=O)C)C)C)cc2c1OCO2
• InChI: InChI=1S/C21H26N4O6/c1-11(15-19(26)24(3)21(28)25(4)20(15)27)22-9-13-16-12(6-7-23(13)2)8-14-17(18(16)29-5)31-10-30-14/h8,13,22H,6-7,9-10H2,1-5H3
• InChIKey: AOCZRBCONDSLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]ethylidene}-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-{1-[({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]ethylidene}-1,3-dimethyl-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164257026
• PubChem CID: 6081281

理论计算性质

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.2066486
• LogD (pH = 7.4): 0.09237084
• Log P: 0.2132785
• 摩尔折射率: 112.2166 cm^3
• 极化性: 42.728878 Å^3
• 极化表面积: 100.65 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: Derivatives & analogs of Natural Compounds