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

• ChemBase编号: 205837
• 分子式: C26H23N3O5S
• 平均质量: 489.54292
• 单一同位素质量: 489.13584185
• SMILES: n1(c(c(c(=O)[nH]c1=S)C1c2c(c3c(cc2CCN1C)OCO3)OC)O)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1c2c(CCN(C2c2c(=O)[nH]c(=S)n(c2O)c2cccc3c2cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C26H23N3O5S/c1-28-11-10-15-12-18-22(34-13-33-18)23(32-2)19(15)21(28)20-24(30)27-26(35)29(25(20)31)17-9-5-7-14-6-3-4-8-16(14)17/h3-9,12,21,31H,10-11,13H2,1-2H3,(H,27,30,35)
• InChIKey: VNMLFDCWKREWBR-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-(naphthalen-1-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}-1-(naphthalen-1-yl)-2-sulfanylidene-3H-pyrimidin-4-one

登记号

• PubChem SID: 164261747
• PubChem CID: 3939854

理论计算性质

• Acid pKa: 7.372688
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9994922
• LogD (pH = 7.4): 3.652059
• Log P: 3.756343
• 摩尔折射率: 144.0443 cm^3
• 极化性: 53.282036 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

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