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

• ChemBase编号: 186549
• 分子式: C26H29N3O8S
• 平均质量: 543.58876
• 单一同位素质量: 543.1675359
• SMILES: n1(c(=S)n(c(=O)c(c1O)C1c2c(c3c(cc2CCN1C)OCO3)OC)C)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1c(O)c(C2N(C)CCc3c2c(OC)c2c(c3)OCO2)c(=O)n(c1=S)C
• InChI: InChI=1S/C26H29N3O8S/c1-27-8-7-13-9-17-22(37-12-36-17)23(35-6)18(13)20(27)19-24(30)28(2)26(38)29(25(19)31)14-10-15(32-3)21(34-5)16(11-14)33-4/h9-11,20,31H,7-8,12H2,1-6H3
• InChIKey: FIVGPUXVPCMHDA-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}-3-methyl-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-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}-3-methyl-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)pyrimidin-4-one

登记号

• PubChem SID: 164242459
• PubChem CID: 3828817

理论计算性质

• Acid pKa: 7.6927013
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 1.7775567
• LogD (pH = 7.4): 2.5551116
• Log P: 2.5945115
• 摩尔折射率: 151.8804 cm^3
• 极化性: 55.242294 Å^3
• 极化表面积: 102.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

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