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

• ChemBase编号: 191861
• 分子式: C24H23BrN4O6
• 平均质量: 543.36662
• 单一同位素质量: 542.08009648
• SMILES: N1(C(=O)NC(=O)/C(=C\NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1ccc(cc1)Br
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C/2\C(=O)NC(=O)N(C2=O)c2ccc(cc2)Br)C)cc2c1OCO2
• InChI: InChI=1S/C24H23BrN4O6/c1-28-8-7-13-9-18-20(35-12-34-18)21(33-2)19(13)17(28)11-26-10-16-22(30)27-24(32)29(23(16)31)15-5-3-14(25)4-6-15/h3-6,9-10,17,26H,7-8,11-12H2,1-2H3,(H,27,30,32)/b16-10+
• InChIKey: QYCQCPKTAMEYSR-MHWRWJLKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247771
• PubChem CID: 5904773

理论计算性质

• Acid pKa: 7.415156
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.99363863
• LogD (pH = 7.4): 1.8860365
• Log P: 1.9427994
• 摩尔折射率: 128.9012 cm^3
• 极化性: 49.605713 Å^3
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

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