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

• ChemBase编号: 221121
• 分子式: C25H26N4O5S
• 平均质量: 494.56274
• 单一同位素质量: 494.16239095
• SMILES: N1(C(=S)NC(=O)/C(=C\NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1ccc(cc1)C
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C/2\C(=O)NC(=S)N(C2=O)c2ccc(cc2)C)C)cc2c1OCO2
• InChI: InChI=1S/C25H26N4O5S/c1-14-4-6-16(7-5-14)29-24(31)17(23(30)27-25(29)35)11-26-12-18-20-15(8-9-28(18)2)10-19-21(22(20)32-3)34-13-33-19/h4-7,10-11,18,26H,8-9,12-13H2,1-3H3,(H,27,30,35)/b17-11+
• InChIKey: VLLPPKHLYWHYGZ-GZTJUZNOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277031
• PubChem CID: 42648733

理论计算性质

• Acid pKa: 6.669345
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6265814
• LogD (pH = 7.4): 2.4637196
• Log P: 2.5418167
• 摩尔折射率: 134.3105 cm^3
• 极化性: 51.832134 Å^3
• 极化表面积: 92.37 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

• 分类: Derivatives & analogs of Natural Compounds