3-(4-bromophenyl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 193290
• 分子式: C21H20BrN3O4S
• 平均质量: 490.3702
• 单一同位素质量: 489.03578914
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)c1ccc(cc1)Br)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=S)n(c1=O)c1ccc(cc1)Br
• InChI: InChI=1S/C21H20BrN3O4S/c1-28-15-9-11-7-8-23-18(14(11)10-16(15)29-2)17-19(26)24-21(30)25(20(17)27)13-5-3-12(22)4-6-13/h3-6,9-10,18,23,26H,7-8H2,1-2H3,(H,24,30)
• InChIKey: KXNQONJPVVTKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-bromophenyl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 3-(4-bromophenyl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

登记号

• PubChem SID: 164249200
• PubChem CID: 3750584

理论计算性质

• Acid pKa: 5.7515616
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8173088
• LogD (pH = 7.4): 2.0891058
• Log P: 2.1631777
• 摩尔折射率: 130.6185 cm^3
• 极化性: 46.756744 Å^3
• 极化表面积: 83.06 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

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