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

• ChemBase编号: 201160
• 分子式: C19H22N4O5S
• 平均质量: 418.46678
• 单一同位素质量: 418.13109082
• SMILES: N1(C(=S)NC(=O)/C(=C\NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)C
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C/2\C(=O)NC(=S)N(C2=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C19H22N4O5S/c1-22-5-4-10-6-13-15(28-9-27-13)16(26-3)14(10)12(22)8-20-7-11-17(24)21-19(29)23(2)18(11)25/h6-7,12,20H,4-5,8-9H2,1-3H3,(H,21,24,29)/b11-7+
• InChIKey: DVAHYNACRKHJMN-YRNVUSSQSA-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-methyl-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-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

登记号

• PubChem SID: 164257070
• PubChem CID: 5861491

理论计算性质

• 摩尔折射率: 109.4917 cm^3
• 极化性: 42.362843 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.7323866
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.53948236
• LogD (pH = 7.4): 0.5221087
• Log P: 0.5021253

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds