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

• ChemBase编号: 197971
• 分子式: C25H26N4O6
• 平均质量: 478.49714
• 单一同位素质量: 478.18523457
• SMILES: N1(C(=O)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1c(C)cccc1
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C\2/C(=O)NC(=O)N(C2=O)c2ccccc2C)C)cc2c1OCO2
• InChI: InChI=1S/C25H26N4O6/c1-14-6-4-5-7-17(14)29-24(31)16(23(30)27-25(29)32)11-26-12-18-20-15(8-9-28(18)2)10-19-21(22(20)33-3)35-13-34-19/h4-7,10-11,18,26H,8-9,12-13H2,1-3H3,(H,27,30,32)/b16-11-
• InChIKey: YPFSTCHJONPCIR-WJDWOHSUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253881
• PubChem CID: 5911528

理论计算性质

• Acid pKa: 7.6125145
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.7410491
• LogD (pH = 7.4): 1.7508967
• Log P: 1.7562191
• 摩尔折射率: 126.3196 cm^3
• 极化性: 48.501472 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: true

分子性质

产品相关信息

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