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: 201437
• 分子式: C16H17N3O5S
• 平均质量: 363.38828
• 单一同位素质量: 363.08889166
• SMILES: c1(c([nH]c(=S)[nH]c1=O)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(O)[nH]c(=S)[nH]c2=O)C)cc2c1OCO2
• InChI: InChI=1S/C16H17N3O5S/c1-19-4-3-7-5-8-12(24-6-23-8)13(22-2)9(7)11(19)10-14(20)17-16(25)18-15(10)21/h5,11H,3-4,6H2,1-2H3,(H3,17,18,20,21,25)
• InChIKey: HUHLUSPAYUWBMW-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-1,2,3,4-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-dihydropyrimidin-4-one

登记号

• PubChem SID: 164257347
• PubChem CID: 3574515

理论计算性质

• Acid pKa: 6.0231957
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.16725948
• LogD (pH = 7.4): 0.42886773
• Log P: 0.5928157
• 摩尔折射率: 102.9198 cm^3
• 极化性: 36.25227 Å^3
• 极化表面积: 92.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Rare Derivatives of Natural Compounds