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

• ChemBase编号: 194315
• 分子式: C20H24N4O5S
• 平均质量: 432.49336
• 单一同位素质量: 432.14674089
• SMILES: N1(C(=S)NC(=O)/C(=C\NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)CC
• Canonical SMILES: CCN1C(=S)NC(=O)/C(=C\NCC2N(C)CCc3c2c(OC)c2c(c3)OCO2)/C1=O
• InChI: InChI=1S/C20H24N4O5S/c1-4-24-19(26)12(18(25)22-20(24)30)8-21-9-13-15-11(5-6-23(13)2)7-14-16(17(15)27-3)29-10-28-14/h7-8,13,21H,4-6,9-10H2,1-3H3,(H,22,25,30)/b12-8+
• InChIKey: UNKSUKDDVDDQEP-XYOKQWHBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250225
• PubChem CID: 16398293

理论计算性质

• Acid pKa: 7.727158
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.18271011
• LogD (pH = 7.4): 0.8768734
• Log P: 0.8579019
• 摩尔折射率: 114.2403 cm^3
• 极化性: 44.196545 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

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