5-(1,3-diethyl-6-oxido-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

• ChemBase编号: 200398
• 分子式: C20H25N3O5S
• 平均质量: 419.4946
• 单一同位素质量: 419.15149192
• SMILES: c1(c(n(c(=S)n(c1=O)CC)CC)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c([O-])n(CC)c(=S)n(c1=O)CC
• InChI: InChI=1S/C20H25N3O5S/c1-5-22-18(24)14(19(25)23(6-2)20(22)29)15-13-11(7-8-21(15)3)9-12-16(17(13)26-4)28-10-27-12/h9,15,24H,5-8,10H2,1-4H3
• InChIKey: JTCVQEPGJJFAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-diethyl-6-oxido-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• IUPAC传统名: 5-(1,3-diethyl-4-oxido-6-oxo-2-sulfanylidenepyrimidin-5-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

登记号

• PubChem SID: 164256308
• PubChem CID: 3422121

理论计算性质

• Acid pKa: 7.4530373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1875527
• LogD (pH = 7.4): 1.6440651
• Log P: 1.7570949
• 摩尔折射率: 143.7776 cm^3
• 极化性: 43.23547 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds