1-(4-bromophenyl)-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 192617
• 分子式: C22H20BrN3O5S
• 平均质量: 518.3803
• 单一同位素质量: 517.03070376
• SMILES: c1(c(n(c(=S)[nH]c1=O)c1ccc(cc1)Br)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(=O)[nH]c(=S)n(c2O)c2ccc(cc2)Br)C)cc2c1OCO2
• InChI: InChI=1S/C22H20BrN3O5S/c1-25-8-7-11-9-14-18(31-10-30-14)19(29-2)15(11)17(25)16-20(27)24-22(32)26(21(16)28)13-5-3-12(23)4-6-13/h3-6,9,17,28H,7-8,10H2,1-2H3,(H,24,27,32)
• InChIKey: FSHLQKDWELAEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-bromophenyl)-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 1-(4-bromophenyl)-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-3H-pyrimidin-4-one

登记号

• PubChem SID: 164248527
• PubChem CID: 3753575

理论计算性质

• Acid pKa: 7.2894807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8524158
• LogD (pH = 7.4): 3.3367567
• Log P: 3.4761486
• 摩尔折射率: 135.2169 cm^3
• 极化性: 48.59639 Å^3
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

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