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

• ChemBase编号: 192415
• 分子式: C23H20F3N3O5S
• 平均质量: 507.4822096
• 单一同位素质量: 507.10757642
• SMILES: c1(c(n(c(=S)[nH]c1=O)c1cc(C(F)(F)F)ccc1)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(=O)[nH]c(=S)n(c2O)c2cccc(c2)C(F)(F)F)C)cc2c1OCO2
• InChI: InChI=1S/C23H20F3N3O5S/c1-28-7-6-11-8-14-18(34-10-33-14)19(32-2)15(11)17(28)16-20(30)27-22(35)29(21(16)31)13-5-3-4-12(9-13)23(24,25)26/h3-5,8-9,17,31H,6-7,10H2,1-2H3,(H,27,30,35)
• InChIKey: YPPBUSDEFOZDFN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248325
• PubChem CID: 3378997

理论计算性质

• Acid pKa: 7.1475983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.974648
• LogD (pH = 7.4): 3.243427
• Log P: 3.484979
• 摩尔折射率: 133.5678 cm^3
• 极化性: 46.9193 Å^3
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

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