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

• ChemBase编号: 186125
• 分子式: C17H19N3O5S
• 平均质量: 377.41486
• 单一同位素质量: 377.10454172
• SMILES: c1(c(n(c(=S)[nH]c1=O)C)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(=O)[nH]c(=S)n(c2O)C)C)cc2c1OCO2
• InChI: InChI=1S/C17H19N3O5S/c1-19-5-4-8-6-9-13(25-7-24-9)14(23-3)10(8)12(19)11-15(21)18-17(26)20(2)16(11)22/h6,12,22H,4-5,7H2,1-3H3,(H,18,21,26)
• InChIKey: HMEHVKKFESRSAX-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}-1-methyl-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}-1-methyl-2-sulfanylidene-3H-pyrimidin-4-one

登记号

• PubChem SID: 164242035
• PubChem CID: 3796813

理论计算性质

• Acid pKa: 7.351007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.30272588
• LogD (pH = 7.4): 0.6279552
• Log P: 0.76990545
• 摩尔折射率: 107.8165 cm^3
• 极化性: 38.085144 Å^3
• 极化表面积: 83.5 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

• 分类: Derivatives & analogs of Natural Compounds